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) | 8.831 | 11.216 | 14.138 | 77.03 | 72.64 | 81.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.614 | 10.925 | 13.628 | 75.88 | 76.96 | 83.75 | -832.271 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.511 | 11.018 | 13.891 | 76.19 | 74.11 | 79.70 | -78993.535 kJ/mol | 1.53% | Download CIF |
| UMA | P-1 (2) | 8.775 | 11.148 | 14.037 | 76.78 | 73.44 | 80.50 | -828.620 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.574 | 11.145 | 13.660 | 76.74 | 75.35 | 83.49 | -832.215 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.439 | 11.103 | 13.937 | 76.41 | 73.40 | 80.54 | -78993.414 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.731 | 11.178 | 14.054 | 76.69 | 72.90 | 81.45 | -828.495 eV | 0.44% | 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.