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) | 10.710 | 11.109 | 12.104 | 93.52 | 94.77 | 95.62 | - | - | Download CIF |
| MACE | P-1 (2) | 11.153 | 11.187 | 11.402 | 101.51 | 94.34 | 92.23 | -981.150 eV | 2.87% | Download CIF |
| MACE-OFF | P-1 (2) | 10.521 | 11.113 | 12.013 | 92.62 | 95.49 | 96.52 | -131875.173 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 10.719 | 11.113 | 12.116 | 93.50 | 94.84 | 95.61 | -978.203 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.163 | 11.185 | 11.386 | 101.40 | 94.37 | 92.30 | -981.148 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.428 | 10.989 | 12.180 | 94.20 | 94.72 | 95.04 | -131875.177 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.686 | 11.244 | 12.392 | 94.44 | 94.07 | 95.16 | -978.217 eV | 0.83% | 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.