boosting_dftmd_data.zip
README.md
1.7 kB
data
aluminium
MD_ideal_crystal_structure
Al.temp.npy
216 Bytes
Al.traj
141.2 kB
DFT
snapshot0
Al_snapshot0.pw.scf.in
12.3 kB
snapshot0.out
3.1 MB
snapshot1
Al_snapshot1.pw.scf.in
12.4 kB
snapshot1.out
3.1 MB
snapshot2
Al_snapshot2.pw.scf.in
12.4 kB
snapshot2.out
3.1 MB
snapshot3
Al_snapshot3.pw.scf.in
12.4 kB
snapshot3.out
3.1 MB
snapshot4
Al_snapshot4.pw.scf.in
12.4 kB
snapshot4.out
3.1 MB
snapshot5
Al_snapshot5.pw.scf.in
12.4 kB
snapshot5.out
3.1 MB
snapshot6
Al_snapshot6.pw.scf.in
12.4 kB
snapshot6.out
3.1 MB
snapshot7
Al_snapshot7.pw.scf.in
12.4 kB
snapshot7.out
3.1 MB
snapshot8
Al_snapshot8.pw.scf.in
12.4 kB
snapshot8.out
3.1 MB
snapshot9
Al_snapshot9.pw.scf.in
12.4 kB
snapshot9.out
3.1 MB
INCAR
267 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
MD_ofdft_init
Al.temp.npy
216 Bytes
Al.traj
141.0 kB
DFT
snapshot0
Al_snapshot0.pw.scf.in
12.3 kB
snapshot0.out
3.1 MB
snapshot1
Al_snapshot1.pw.scf.in
12.3 kB
snapshot1.out
3.1 MB
snapshot2
Al_snapshot2.pw.scf.in
12.3 kB
snapshot2.out
3.1 MB
snapshot3
Al_snapshot3.pw.scf.in
12.3 kB
snapshot3.out
3.0 MB
snapshot4
Al_snapshot4.pw.scf.in
12.3 kB
snapshot4.out
3.1 MB
snapshot5
Al_snapshot5.pw.scf.in
12.3 kB
snapshot5.out
3.1 MB
snapshot6
Al_snapshot6.pw.scf.in
12.3 kB
snapshot6.out
3.1 MB
snapshot7
Al_snapshot7.pw.scf.in
12.3 kB
snapshot7.out
3.1 MB
snapshot8
Al_snapshot8.pw.scf.in
12.3 kB
snapshot8.out
3.1 MB
snapshot9
Al_snapshot9.pw.scf.in
12.3 kB
snapshot9.out
3.1 MB
INCAR
267 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
beryllium
MD_ideal_crystal_structure
N1024
Q0.005
Be.temp.npy
42.4 kB
Be.traj
261.8 MB
INCAR
271 Bytes
KPOINTS
38 Bytes
POSCAR
62.7 kB
Q0.01
Be.temp.npy
44.1 kB
Be.traj
495.5 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
62.7 kB
Q0.1
Be.temp.npy
44.1 kB
Be.traj
272.2 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
62.7 kB
N128
Q0.005
Be.temp.npy
80.1 kB
Be.traj
33.5 MB
INCAR
271 Bytes
KPOINTS
38 Bytes
POSCAR
8.1 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
65.3 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
8.1 kB
Q0.1
Be.temp.npy
80.1 kB
Be.traj
33.5 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
8.1 kB
N256
Q0.005
Be.temp.npy
80.1 kB
Be.traj
64.2 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
64.2 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
Q0.1
Be.temp.npy
80.1 kB
Be.traj
64.2 MB
INCAR
268 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
N512
Q0.005
Be.temp.npy
80.1 kB
Be.traj
125.7 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
31.5 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
125.7 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
31.5 kB
Q0.1
Be.temp.npy
80.1 kB
Be.traj
125.7 MB
INCAR
268 Bytes
KPOINTS
38 Bytes
POSCAR
31.5 kB
MD_ofdft_init
N1024
Q0.005
Be.temp.npy
40.1 kB
Be.traj
248.0 MB
INCAR
271 Bytes
KPOINTS
38 Bytes
POSCAR
62.7 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
495.5 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
62.7 kB
Q0.1
Be.temp.npy
40.1 kB
Be.traj
248.0 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
62.7 kB
N128
Q0.005
Be.temp.npy
40.1 kB
Be.traj
33.0 MB
INCAR
271 Bytes
KPOINTS
38 Bytes
POSCAR
8.1 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
33.5 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
8.1 kB
Q0.1
Be.temp.npy
40.1 kB
Be.traj
33.0 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
8.1 kB
N256
Q0.005
Be.temp.npy
40.1 kB
Be.traj
63.7 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
64.2 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
Q0.1
Be.temp.npy
40.1 kB
Be.traj
63.7 MB
INCAR
268 Bytes
KPOINTS
38 Bytes
POSCAR
15.9 kB
N512
Q0.005
Be.temp.npy
40.1 kB
Be.traj
125.1 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
31.5 kB
Q0.01
Be.temp.npy
80.1 kB
Be.traj
125.7 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
31.5 kB
Q0.1
Be.temp.npy
40.1 kB
Be.traj
125.1 MB
INCAR
268 Bytes
KPOINTS
38 Bytes
POSCAR
31.5 kB
hydrogen
MD_ideal_crystal_structure
theta007
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
268 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
theta025
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
theta05
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
theta075
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
MD_ofdft_init
theta007
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
268 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
theta025
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
theta05
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
269 Bytes
KPOINTS
38 Bytes
POSCAR
6.8 kB
theta075
H.temp.npy
80.1 kB
H.traj
55.5 MB
INCAR
270 Bytes
KPOINTS
38 Bytes
POSCAR
6.9 kB
scripts
analyze_trajectory.py
768 Bytes
ml_inference.py
2.0 kB
run_ofdft.py
1.4 kB