Large-BTO-MaterialsCloud.zip
Large-BTO-MaterialsCloud
DFT-Datasets
PBE0
DFT-PBE0-example
CONTCAR
4.7 kB
DOSCAR
11.1 kB
EIGENVAL
381.1 kB
IBZKPT
2.5 kB
INCAR
829 Bytes
KPOINTS
61 Bytes
OSZICAR
2.2 kB
OUTCAR
460.5 kB
PBE
CONTCAR
4.7 kB
DOSCAR
11.1 kB
EIGENVAL
229.5 kB
IBZKPT
12.3 kB
INCAR
802 Bytes
KPOINTS
61 Bytes
OSZICAR
2.6 kB
OUTCAR
326.9 kB
PCDAT
234 Bytes
POSCAR
2.7 kB
REPORT
0 Bytes
XDATCAR
1.8 kB
job_BTO-vasp.sh
396 Bytes
slurm-2454867.out
131.1 kB
vasprun.xml
297.8 kB
PCDAT
234 Bytes
POSCAR
2.7 kB
REPORT
0 Bytes
XDATCAR
1.8 kB
job_BTO-vasp.sh
398 Bytes
slurm-2455188.out
282.2 kB
vasprun.xml
429.6 kB
PBE0-dataset.xyz
1.8 MB
PBEsol-dataset-4-PBE0.xyz
1.8 MB
README.txt
757 Bytes
r2SCAN
DFT-r2SCAN-example
CONTCAR
4.7 kB
DOSCAR
11.1 kB
EIGENVAL
9.8 MB
IBZKPT
522.8 kB
INCAR
869 Bytes
KPOINTS
64 Bytes
OSZICAR
1.9 kB
OUTCAR
9.5 MB
PCDAT
234 Bytes
POSCAR
2.7 kB
REPORT
0 Bytes
XDATCAR
1.8 kB
job_BTO-vasp-deb.sh
361 Bytes
job_BTO-vasp.sh
362 Bytes
slurm-2430735.out
202.4 kB
vasprun.xml
10.3 MB
Dataset-r2SCAN-BTO.xyz
2.3 MB
README.txt
1.1 kB
metadynamics-example
BTO_model_r2SCAN_450.json
25.9 MB
BaTiO3_cubic_6x6x6.input
41.3 kB
BaTiO3_cubic_6x6x6.xyz
33.5 kB
README.txt
1.6 kB
Ti-MASK.dat
2.2 kB
input_NST_MTS.xml
3.0 kB
ipi.in.lmp
549 Bytes
job_parallel-HPC.sh
561 Bytes
job_serial.sh
254 Bytes
plumed.dat
2.1 kB
models
BTO_model_PBE0_375.json
25.9 MB
BTO_model_r2SCAN_450.json
25.9 MB
README.txt
351 Bytes
gap_model-npj.json
116.9 MB
scripts-and-notebooks
.ipynb_checkpoints
Tc_size-scaling-checkpoint.ipynb
175.8 kB
Clustering_TC.sh
2.6 kB
Free-energies.ipynb
175.8 kB
Generate-input-structure
BTO.cif
2.4 kB
Generate-structure.py
1.8 kB
cifs
.ipynb_checkpoints
decohesion-curves-checkpoint.ipynb
11.9 kB
BTO-cubic.cif
2.4 kB
BTO-ortho.cif
2.3 kB
BTO-rhombo.cif
5.9 kB
BTO-tetra.cif
2.3 kB
README.txt
1.6 kB
reweighting.py
1.5 kB