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) | 7.657 | 8.499 | 13.302 | 94.19 | 99.65 | 94.28 | - | - | Download CIF |
| MACE | P-1 (2) | 7.163 | 8.324 | 13.204 | 93.43 | 98.29 | 92.85 | -554.409 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.085 | 8.293 | 13.175 | 90.46 | 95.48 | 98.71 | -63243.509 kJ/mol | 2.95% | Download CIF |
| UMA Best | P-1 (2) | 7.656 | 8.467 | 13.288 | 94.32 | 99.62 | 94.32 | -551.224 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.189 | 8.229 | 13.298 | 93.78 | 97.45 | 90.98 | -554.409 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.085 | 8.292 | 13.183 | 90.81 | 94.98 | 98.68 | -63243.518 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.661 | 8.427 | 13.199 | 97.05 | 99.13 | 92.29 | -551.192 eV | 0.78% | 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.