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 | P21 (4) | 10.210 | 15.340 | 11.933 | 90.00 | 109.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.301 | 15.843 | 12.341 | 90.00 | 104.98 | 90.00 | -1183.428 eV | 3.01% | Download CIF |
| MACE-OFF | P21 (4) | 10.111 | 15.351 | 11.496 | 90.00 | 109.49 | 90.00 | -132639.872 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 10.205 | 15.342 | 11.926 | 90.00 | 109.42 | 90.00 | -1177.833 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.304 | 15.845 | 13.389 | 90.00 | 117.14 | 90.00 | -1183.428 eV | 4.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.321 | 15.146 | 12.453 | 90.00 | 121.00 | 90.00 | -132639.878 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.616 | 15.026 | 12.390 | 90.00 | 119.66 | 90.00 | -1177.706 eV | 2.59% | 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.