HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 4.050 | 10.774 | 13.882 | 103.93 | 96.96 | 91.16 | - | - | Download CIF |
| MACE | P-1 (2) | 3.899 | 11.048 | 13.469 | 103.36 | 94.12 | 94.11 | -374.472 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 3.844 | 10.499 | 13.694 | 75.71 | 82.98 | 88.43 | -47578.646 kJ/mol | 5.66% | Download CIF |
| UMA Best | P-1 (2) | 4.049 | 10.781 | 13.906 | 103.94 | 96.91 | 91.10 | -373.163 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.924 | 10.927 | 13.645 | 103.89 | 94.87 | 94.55 | -374.366 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.129 | 9.706 | 13.849 | 76.88 | 82.84 | 86.97 | -47578.630 kJ/mol | 6.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.199 | 9.978 | 13.994 | 76.42 | 83.73 | 88.76 | -373.128 eV | 5.97% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.