VASP_Training_data_generation.zip
VASP_training_data_generation
P3HT
15-300K
BEEF.dat
5.5 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
103.6 kB
DOSCAR
240.1 kB
EIGENVAL
195 Bytes
ERR.dat
7.0 kB
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
960 Bytes
KPOINTS
226 Bytes
ML_ABN
23.1 MB
ML_FFN
38.5 MB
ML_HIS
5.7 kB
ML_LOGFILE
12.2 MB
ML_REG
13.2 MB
OSZICAR
5.6 MB
OUTCAR
1.6 GB
PCDAT
54.9 MB
POSCAR
24.7 kB
POTCAR
427.9 kB
REPORT
19.4 MB
STATUS.dat
3.1 MB
WAVECAR
0 Bytes
XDATCAR
66.0 MB
errors.vasp
13.4 kB
ml_abn_up_to_100K.cfg
5.7 MB
output.vasp
5.6 MB
run.vasp
1.6 kB
300-400K
BEEF.dat
1.9 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
103.6 kB
DOSCAR
174.7 kB
EIGENVAL
195 Bytes
ERR.dat
3.1 kB
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
980 Bytes
KPOINTS
226 Bytes
ML_AB
23.1 MB
ML_ABN
32.7 MB
ML_FFN
44.2 MB
ML_HIS
5.7 kB
ML_LOGFILE
4.3 MB
ML_REG
18.7 MB
OSZICAR
2.0 MB
OUTCAR
571.2 MB
PCDAT
19.2 MB
POSCAR
103.6 kB
POTCAR
427.9 kB
REPORT
6.8 MB
STATUS.dat
1.1 MB
WAVECAR
0 Bytes
XDATCAR
23.1 MB
errors.vasp
3.2 kB
output.vasp
2.0 MB
run.vasp
1.6 kB
400-500K
BEEF.dat
1.9 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
103.6 kB
DOSCAR
87.4 kB
EIGENVAL
195 Bytes
ERR.dat
1.6 kB
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
981 Bytes
KPOINTS
226 Bytes
ML_AB
32.7 MB
ML_ABN
35.9 MB
ML_FFN
46.1 MB
ML_HIS
5.7 kB
ML_LOGFILE
4.3 MB
ML_REG
20.5 MB
OSZICAR
1.8 MB
OUTCAR
555.4 MB
PCDAT
19.2 MB
POSCAR
103.6 kB
POTCAR
427.9 kB
REPORT
6.8 MB
STATUS.dat
1.1 MB
WAVECAR
0 Bytes
XDATCAR
23.1 MB
errors.vasp
13.3 kB
output.vasp
1.8 MB
run.vasp
1.6 kB
v16_raw.cfg
22.2 MB
vasprun.xml
769.9 MB
PE NPT (main run)
15-30K
BEEF.dat
289.2 kB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
111.8 kB
DOSCAR
207.4 kB
EIGENVAL
195 Bytes
ERR.dat
2.0 kB
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
1.1 kB
KPOINTS
224 Bytes
ML_ABN
3.0 MB
ML_FFN
4.9 MB
ML_HIS
5.7 kB
ML_LOGFILE
691.6 kB
ML_REG
1.7 MB
OSZICAR
331.3 kB
OUTCAR
95.4 MB
PCDAT
8.4 MB
POSCAR
26.6 kB
POTCAR
271.7 kB
REPORT
1.0 MB
STATUS.dat
165.8 kB
WAVECAR
0 Bytes
XDATCAR
18.7 MB
errors.vasp
0 Bytes
output.vasp
336.5 kB
run.vasp
1.6 kB
150-300K
BEEF.dat
2.9 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
111.8 kB
DOSCAR
338.3 kB
EIGENVAL
195 Bytes
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
1.1 kB
KPOINTS
224 Bytes
ML_AB
14.4 MB
ML_ABN
25.9 MB
ML_FFN
11.1 MB
ML_HIS
5.7 kB
ML_LOGFILE
6.4 MB
ML_REG
14.9 MB
OSZICAR
2.9 MB
OUTCAR
909.8 MB
PCDAT
33.5 MB
POSCAR
111.8 kB
POTCAR
271.7 kB
REPORT
10.2 MB
STATUS.dat
1.6 MB
WAVECAR
0 Bytes
XDATCAR
74.9 MB
errors.vasp
0 Bytes
ml_abn_15-300K.cfg
16.4 MB
ml_abn_up_to_200K.cfg
11.6 MB
output.vasp
2.9 MB
run.vasp
1.6 kB
30-150K
BEEF.dat
2.3 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
111.8 kB
DOSCAR
501.8 kB
EIGENVAL
195 Bytes
ERR.dat
2.6 kB
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
1.1 kB
KPOINTS
224 Bytes
ML_AB
3.0 MB
ML_ABN
14.4 MB
ML_FFN
7.9 MB
ML_HIS
5.7 kB
ML_LOGFILE
5.1 MB
ML_REG
8.3 MB
OSZICAR
2.4 MB
OUTCAR
732.8 MB
PCDAT
26.8 MB
POSCAR
111.8 kB
POTCAR
271.7 kB
REPORT
8.2 MB
STATUS.dat
1.3 MB
WAVECAR
0 Bytes
XDATCAR
59.9 MB
errors.vasp
12.8 kB
output.vasp
2.4 MB
run.vasp
1.6 kB
300-400K
BEEF.dat
1.9 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
111.8 kB
DOSCAR
327.3 kB
EIGENVAL
195 Bytes
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
1.1 kB
KPOINTS
224 Bytes
ML_AB
25.9 MB
ML_ABN
35.7 MB
ML_FFN
14.6 MB
ML_HIS
5.7 kB
ML_LOGFILE
4.3 MB
ML_REG
20.5 MB
OSZICAR
2.0 MB
OUTCAR
611.8 MB
PCDAT
22.4 MB
POSCAR
111.8 kB
POTCAR
271.7 kB
REPORT
6.8 MB
STATUS.dat
1.1 MB
WAVECAR
0 Bytes
XDATCAR
49.9 MB
errors.vasp
180 Bytes
output.vasp
2.0 MB
run.vasp
1.6 kB
400-500K (contains 15-500K data)
BEEF.dat
1.9 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
111.8 kB
DOSCAR
65.6 kB
EIGENVAL
195 Bytes
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
1.1 kB
KPOINTS
224 Bytes
ML_AB
35.7 MB
ML_ABN
38.7 MB
ML_FFN
15.7 MB
ML_HIS
5.7 kB
ML_LOGFILE
4.3 MB
ML_REG
22.2 MB
OSZICAR
1.8 MB
OUTCAR
595.9 MB
PCDAT
22.4 MB
POSCAR
111.8 kB
POTCAR
271.7 kB
REPORT
6.8 MB
STATUS.dat
1.1 MB
WAVECAR
0 Bytes
XDATCAR
49.9 MB
converted_to_MLIP.cfg
24.5 MB
errors.vasp
360 Bytes
output.vasp
1.8 MB
run.vasp
1.6 kB
vasprun.xml
829.9 MB
PE NVT (Supplementary Materials)
15-150K (continued from 15-30 K run)
BEEF.dat
2.3 MB
CHG
0 Bytes
CHGCAR
0 Bytes
CONTCAR
111.4 kB
DOSCAR
152.9 kB
EIGENVAL
195 Bytes
HILLSPOT
0 Bytes
IBZKPT
132 Bytes
ICONST
0 Bytes
INCAR
1.1 kB
KPOINTS
224 Bytes
ML_AB
5.9 MB
ML_ABN
14.2 MB
ML_FFN
5.2 MB
ML_HIS
5.7 kB
ML_LOGFILE
5.1 MB
ML_REG
8.2 MB
OSZICAR
2.3 MB
OUTCAR
725.4 MB
PCDAT
13.4 MB
POSCAR
111.4 kB
POTCAR
271.7 kB
REPORT
8.6 MB
SPOSCAR
111.4 kB
STATUS.dat
1.3 MB
WAVECAR
0 Bytes
XDATCAR
29.6 MB
errors.vasp
0 Bytes
ml_abn_up_to_100K.cfg
6.5 MB
output.vasp
2.3 MB
run.vasp
1.6 kB
PT
15-500K
CONTCAR
87.1 kB
DOSCAR
169 Bytes
EIGENVAL
195 Bytes
ERR.dat
9.1 kB
IBZKPT
207 Bytes
INCAR
1.0 kB
KPOINTS
226 Bytes
ML_ABN
27.1 MB
ML_FFN
28.6 MB
ML_HIS
5.7 kB
ML_LOGFILE
20.7 MB
ML_REG
15.4 MB
OSZICAR
9.2 MB
OUTCAR
2.3 GB
PCDAT
13.1 kB
POSCAR
20.8 kB
POTCAR
427.9 kB
REPORT
33.0 MB
STATUS.dat
5.3 MB
XDATCAR
945.7 MB
ml_abn_temporary2.cfg
17.0 MB
ml_abn_up_to_100K.cfg
6.0 MB
ml_abn_up_to_200K.cfg
9.0 MB
ml_abn_up_to_300K.cfg
12.0 MB
ml_abn_up_to_400K.cfg
15.9 MB
output.vasp
9.2 MB
run.vasp
1.6 kB