HKUST-1_MLIP_Moment_Tensor_Potentials.zip
HKUST-1_MLIP_Moment_Tensor_Potentials
AFM
Parametrization_1
HKUST-1_D.mtp
348.9 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
7.1 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar
57.0 MB
force_constants.hdf5
1.1 MB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
157.4 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
54.3 kB
Parametrization_2
HKUST-1_D.mtp
348.8 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
7.1 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar
56.9 MB
force_constants.hdf5
1.1 MB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
157.4 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
52.8 kB
Parametrization_3
HKUST-1_D.mtp
348.8 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure_1x1x1
FORCE_SETS
7.1 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar
56.9 MB
force_constants.hdf5
1.1 MB
mesh.yaml
9.9 MB
phonopy.yaml
63.9 kB
phonopy_disp.yaml
157.4 kB
relaxed.cfg
10.1 kB
band_structure_2x2x2
FORCE_SETS
56.1 MB
POSCAR
7.3 kB
SPOSCAR
76.4 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
116.4 MB
force_constants.hdf5
1.8 MB
mesh.yaml
9.9 MB
phonopy.yaml
218.3 kB
phonopy_disp.yaml
311.7 kB
relaxed.cfg
10.1 kB
band_structure_3x3x3
FORCE_SETS
189.3 MB
POSCAR
7.3 kB
SPOSCAR
257.2 kB
band.conf
403 Bytes
band.yaml
17.3 MB
disp.tar.bz2
250.4 MB
force_constants.hdf5
1.9 MB
mesh.yaml
9.9 MB
phonopy.yaml
641.7 kB
phonopy_disp.yaml
735.1 kB
relaxed.cfg
10.1 kB
disp.tar.bz2
46 Bytes
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
58.2 kB
Parametrization_4
HKUST-1_D.mtp
348.9 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
7.1 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar
57.0 MB
force_constants.hdf5
1.1 MB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
157.4 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
49.3 kB
run_mlip.sh
574 Bytes
Parametrization_5
HKUST-1_D.mtp
348.8 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
7.1 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar
57.0 MB
force_constants.hdf5
1.1 MB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
157.4 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
54.7 kB
FM
Parametrization_1
HKUST-1_D.mtp
348.8 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
995.1 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
78.1 kB
Parametrization_2
HKUST-1_D.mtp
348.8 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
991.6 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
83.3 kB
Parametrization_3
HKUST-1_D.mtp
348.8 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_relaxed_DFT_OST
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
1.0 MB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
108.7 kB
Parametrization_4
HKUST-1_D.mtp
348.9 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure_1x1x1
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
1.0 MB
mesh.yaml
9.9 MB
phonopy.yaml
63.9 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
band_structure_2x2x2
FORCE_SETS
28.1 MB
POSCAR
7.3 kB
SPOSCAR
76.4 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
57.5 MB
force_constants.hdf5
1.9 MB
mesh.yaml
9.9 MB
phonopy.yaml
218.3 kB
phonopy_disp.yaml
264.9 kB
relaxed.cfg
10.1 kB
band_structure_3x3x3
FORCE_SETS
94.7 MB
POSCAR
7.3 kB
SPOSCAR
257.2 kB
band.conf
403 Bytes
band.yaml
17.3 MB
disp.tar.bz2
123.3 MB
force_constants.hdf5
2.4 MB
mesh.yaml
9.9 MB
phonopy.yaml
641.7 kB
phonopy_disp.yaml
688.3 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
77.4 kB
Parametrization_5
HKUST-1_D.mtp
348.9 kB
ML_ABN
13.5 MB
band.yaml
17.3 MB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
994.8 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.1 MB
mlip.err
222 Bytes
mlip.out
90.3 kB
NM
Parametrization_1
HKUST-1_D.mtp
348.9 kB
ML_ABN
13.8 MB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.5 MB
force_constants.hdf5
975.1 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.3 MB
mlip.err
222 Bytes
mlip.out
93.2 kB
relax.ini
37 Bytes
Parametrization_2
HKUST-1_D.mtp
348.8 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
984.1 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.3 MB
mlip.err
222 Bytes
mlip.out
78.3 kB
Parametrization_3
HKUST-1_D.mtp
348.8 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
978.9 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.3 MB
mlip.err
222 Bytes
mlip.out
78.3 kB
Parametrization_4
HKUST-1_D.mtp
348.9 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.5 MB
force_constants.hdf5
951.8 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.3 MB
mlip.err
222 Bytes
mlip.out
79.2 kB
Parametrization_5
HKUST-1_D.mtp
348.8 kB
band_structure_1x1x1
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.5 MB
force_constants.hdf5
992.5 kB
mesh.yaml
9.9 MB
phonopy.yaml
63.9 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
band_structure_2x2x2
FORCE_SETS
28.1 MB
POSCAR
7.3 kB
SPOSCAR
38.3 kB
band.conf
594 Bytes
band.yaml
7.7 MB
disp.tar.bz2
57.5 MB
force_constants.hdf5
1.9 MB
mesh.yaml
9.9 MB
phonopy.yaml
218.3 kB
phonopy_disp.yaml
176.5 kB
relaxed.cfg
10.1 kB
band_structure_3x3x3
FORCE_SETS
94.7 MB
POSCAR
7.3 kB
SPOSCAR
257.2 kB
band.conf
403 Bytes
band.yaml
17.3 MB
disp.tar.bz2
122.6 MB
force_constants.hdf5
2.4 MB
mesh.yaml
9.9 MB
phonopy.yaml
641.7 kB
phonopy_disp.yaml
688.3 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
8.3 MB
mlip.err
222 Bytes
mlip.out
81.5 kB
Sp-I
Parametrization_1
HKUST-1_D.mtp
348.8 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
403 Bytes
band.yaml
17.3 MB
bandplot.png
126.8 kB
disp.tar.bz2
28.4 MB
force_constants.hdf5
974.8 kB
mesh.yaml
9.9 MB
p_cmnd.log
63.6 kB
phonopy.yaml
64.1 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
24.6 MB
mlip.err
222 Bytes
mlip.out
36.5 kB
Parametrization_2
HKUST-1_D.mtp
348.8 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
disp.tar.bz2
28.4 MB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
24.6 MB
mlip.err
222 Bytes
mlip.out
38.8 kB
Parametrization_3
HKUST-1_D.mtp
348.8 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
disp.tar.bz2
28.4 MB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
24.6 MB
mlip.err
222 Bytes
mlip.out
37.4 kB
Parametrization_4
HKUST-1_D.mtp
348.9 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
disp.tar.bz2
28.4 MB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
24.6 MB
mlip.err
222 Bytes
mlip.out
38.8 kB
Parametrization_5
HKUST-1_D.mtp
348.8 kB
band_structure
FORCE_SETS
3.5 MB
POSCAR
7.3 kB
SPOSCAR
9.8 kB
band.conf
593 Bytes
band.yaml
7.7 MB
disp.tar.bz2
28.4 MB
force_constants.hdf5
978.9 kB
mesh.yaml
9.9 MB
phonopy.yaml
64.0 kB
phonopy_disp.yaml
110.6 kB
relaxed.cfg
10.1 kB
init.mtp
309.3 kB
ml_abn.cfg
24.6 MB
mlip.err
222 Bytes
mlip.out
42.8 kB