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 | C2 (5) | 21.435 | 5.399 | 16.819 | 90.00 | 120.20 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.706 | 5.243 | 17.172 | 90.00 | 126.18 | 90.00 | -1123.175 eV | 2.37% | Download CIF |
| MACE-OFF | C2 (5) | 21.154 | 5.303 | 16.756 | 90.00 | 119.79 | 90.00 | -126640.286 kJ/mol | 0.61% | Download CIF |
| UMA Best | C2 (5) | 21.442 | 5.401 | 16.827 | 90.00 | 120.19 | 90.00 | -1118.074 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 21.428 | 5.187 | 17.570 | 90.00 | 121.59 | 90.00 | -1122.848 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.693 | 5.247 | 17.035 | 90.00 | 120.24 | 90.00 | -126640.137 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2 (5) | 21.287 | 5.342 | 17.381 | 90.00 | 120.98 | 90.00 | -1117.675 eV | 0.92% | 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.