MTP_further_training_runs.zip
Die Vorschau zeigt nicht alle Dateien an.
MTP_further_training_runs
temperature_ranges
15-100K PE
d
PE.mtp
309.3 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.2 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg_3
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
94.7 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
e
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
234.9 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.4 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
94.6 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
validation.cfg
6.1 MB
15-200K PE
a
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
237.1 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.7 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
11.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
train.out
105.5 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
b
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
237.5 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.5 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
11.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
train.out
133.4 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
c
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
237.7 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.9 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
11.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
train.out
82.3 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
d
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.8 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.1 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
11.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
train.out
64.9 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
e
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
239.2 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.3 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
11.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
train.out
81.2 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
validation.cfg
6.1 MB
15-300K PE
a
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
237.9 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.5 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
16.4 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
85.7 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
b
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.6 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.1 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
16.4 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
95.4 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
c
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
235.5 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
7.2 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
16.4 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
122.5 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
d
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
239.7 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.3 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
16.4 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
83.2 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
e
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.1 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
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eval.sh
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init.cfg
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intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
16.4 MB
mlip.ini
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pot.mtp
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relax
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pot.mtp
327.0 kB
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train.out
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validation.cfg
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15-400K PE
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PE.mtp
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band
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265.2 kB
MLP_energies.dat
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POSCAR
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POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
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POSCAR-004
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POSCAR-005
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POSCAR-006
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POSCAR-007
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POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
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POSCAR-011
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POSCAR-012
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SPOSCAR
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band.conf
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band.yaml
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band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
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force_constants.hdf5
238.4 kB
log.lammps
17.4 kB
mlip.ini
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phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
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tmp.pos
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band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
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eval.log
6.2 kB
eval.sh
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eval_intermediate.sh
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init.cfg
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intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
22.6 MB
mlip.ini
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output.train
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pot.mtp
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relax
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pot.mtp
327.0 kB
relax.ini
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relaxed.cfg
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relax.ini
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PE.mtp
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band
FORCE_SETS
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MLP_energies.dat
264 Bytes
POSCAR
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POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
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POSCAR-004
26.6 kB
POSCAR-005
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POSCAR-006
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POSCAR-007
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POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
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POSCAR-011
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POSCAR-012
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SPOSCAR
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band.conf
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band.yaml
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band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
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force_constants.hdf5
239.5 kB
log.lammps
17.4 kB
mlip.ini
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phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
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tmp.pos
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band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
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6.3 kB
eval.sh
941 Bytes
eval_intermediate.sh
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init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
22.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
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pot.mtp
327.0 kB
relax.ini
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relaxed.cfg
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relax.ini
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runtrain.sh
1.6 kB
train.out
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validation.cfg
6.1 MB
validation.log
1.3 kB
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PE.mtp
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band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
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POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
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POSCAR-012
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SPOSCAR
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band.conf
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band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
237.3 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
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tmp.pos
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band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
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6.1 kB
eval.sh
941 Bytes
eval_intermediate.sh
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init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
22.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
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1.7 kB
pot.mtp
327.0 kB
relax.ini
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relaxed.cfg
1.8 kB
relaxed.cfg_1
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relaxed.cfg_2
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relaxed.cfg_3
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relax.ini
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runtrain.sh
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train.out
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validation.log
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PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
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POSCAR-011
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POSCAR-012
26.6 kB
SPOSCAR
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band.conf
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band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.1 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
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tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
6.7 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
22.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
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relax
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1.7 kB
pot.mtp
327.0 kB
relax.ini
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relaxed.cfg
1.8 kB
relaxed.cfg_1
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relaxed.cfg_2
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relaxed.cfg_3
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relaxed.cfg_4
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relaxed.cfg_5
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relax.ini
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runtrain.sh
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train.out
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validation.cfg
6.1 MB
validation.log
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e
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.5 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
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6.4 kB
eval.sh
941 Bytes
eval_intermediate.sh
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init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
22.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
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relax
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1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
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relaxed.cfg_2
0 Bytes
relaxed.cfg_3
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relaxed.cfg_4
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relaxed.cfg_5
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relax.ini
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runtrain.sh
1.6 kB
train.out
88.5 kB
validation.cfg
6.1 MB
validation.log
1.3 kB
validation.cfg
6.1 MB