data.zip
__MACOSX
._data
220 Bytes
data
README.txt
583 Bytes
ctts_trajectory
short_ctts
1.xyz
503.0 kB
10.xyz
512.2 kB
11.xyz
509.2 kB
12.xyz
506.6 kB
13.xyz
504.4 kB
14.xyz
507.4 kB
15.xyz
502.4 kB
16.xyz
511.0 kB
17.xyz
513.9 kB
18.xyz
511.4 kB
19.xyz
498.1 kB
2.xyz
504.4 kB
20.xyz
509.6 kB
21.xyz
517.6 kB
22.xyz
509.9 kB
23.xyz
510.8 kB
24.xyz
511.6 kB
25.xyz
508.7 kB
26.xyz
500.0 kB
27.xyz
507.2 kB
28.xyz
516.2 kB
29.xyz
516.6 kB
3.xyz
507.6 kB
30.xyz
506.8 kB
31.xyz
516.8 kB
32.xyz
507.2 kB
33.xyz
516.8 kB
34.xyz
517.3 kB
35.xyz
518.1 kB
36.xyz
518.2 kB
37.xyz
518.3 kB
38.xyz
516.1 kB
39.xyz
519.1 kB
4.xyz
505.0 kB
40.xyz
514.3 kB
41.xyz
514.4 kB
42.xyz
514.8 kB
43.xyz
517.9 kB
44.xyz
513.4 kB
45.xyz
515.2 kB
46.xyz
515.3 kB
47.xyz
515.3 kB
48.xyz
515.2 kB
49.xyz
521.2 kB
5.xyz
510.7 kB
50.xyz
511.5 kB
6.xyz
512.1 kB
7.xyz
503.4 kB
8.xyz
508.9 kB
9.xyz
512.5 kB
traj_1
gyration_traj.xyz
6.9 MB
traj_2
gyration_traj.xyz
3.5 MB
traj_3
gyration_traj.xyz
2.6 MB
traj_4
gyration_traj.xyz
2.6 MB
traj_5
gyration_traj.xyz
2.6 MB
inputs
i_e
mts_md_classical
cp2k.inp
654 Bytes
cp2k.out
4.4 MB
input.nn
14.8 kB
input.xml
2.0 kB
launch.sh
2.5 kB
scaling.data
17.1 kB
simulation.out
377.3 kB
simulation.pos_0.xyz
51.2 MB
wat.inp
3.2 kB
wat.out
13.0 MB
wat.xyz
25.0 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
mts_rpc_quantum
cp2k.inp
816 Bytes
cp2k.out
31.1 MB
cp2k.xyz
75.4 MB
input.nn
14.8 kB
input.xml
2.0 kB
launch.sh
2.7 kB
scaling.data
17.1 kB
simulation.cntr.xyz
44.5 MB
simulation.out
327.4 kB
simulation.pos_00.xyz
44.5 MB
wat.inp
3.3 kB
wat.out
11.2 MB
wat.xyz
18.5 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
i_ion
classical
cp2k.inp
952 Bytes
input.nn
14.8 kB
launch.sh
2.7 kB
scaling.data
17.1 kB
water.xyz
19.1 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
quantum
cp2k.inp
795 Bytes
input.nn
14.8 kB
input.xml
1.3 kB
launch.sh
3.0 kB
scaling.data
17.1 kB
water.xyz
24.9 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
i_radical
classical
cp2k.inp
789 Bytes
input.nn
14.8 kB
launch.sh
2.7 kB
scaling.data
17.1 kB
water.xyz
24.9 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
quantum
cp2k.inp
789 Bytes
data.lmp
27.7 kB
in.lmp
3.0 kB
input.nn
14.8 kB
input.xml
1.3 kB
launch.sh
2.7 kB
scaling.data
17.1 kB
water.xyz
24.9 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
mlp
i_e
input.nn
14.8 kB
scaling.data
17.1 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
i_ion
input.nn
14.8 kB
scaling.data
17.1 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB
i_radical
input.nn
14.8 kB
scaling.data
17.1 kB
weights.001.data
89.6 kB
weights.008.data
89.6 kB
weights.053.data
67.7 kB