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) | 7.730 | 9.418 | 11.360 | 95.41 | 107.14 | 108.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.657 | 9.155 | 11.132 | 95.28 | 106.55 | 106.76 | -468.172 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 7.251 | 9.154 | 11.066 | 97.23 | 106.52 | 105.08 | -54877.929 kJ/mol | 2.44% | Download CIF |
| UMA Best | P-1 (2) | 7.498 | 9.417 | 11.259 | 96.78 | 105.80 | 106.52 | -466.248 eV | 1.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.120 | 8.988 | 10.903 | 87.30 | 70.04 | 70.69 | -467.902 eV | 9.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.654 | 8.997 | 11.143 | 87.94 | 70.64 | 70.20 | -54877.392 kJ/mol | 8.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.922 | 9.451 | 11.225 | 90.40 | 108.40 | 109.58 | -465.849 eV | 1.38% | 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.