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/c (14) | 23.317 | 8.298 | 7.226 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.784 | 8.102 | 7.470 | 90.00 | 90.88 | 90.00 | -956.900 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 22.560 | 8.262 | 7.146 | 90.00 | 93.02 | 90.00 | -103959.370 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 23.324 | 8.300 | 7.228 | 90.00 | 90.91 | 90.00 | -954.468 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.846 | 8.162 | 8.546 | 90.00 | 97.12 | 90.00 | -957.398 eV | 6.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.076 | 8.338 | 7.482 | 90.00 | 99.70 | 90.00 | -103959.302 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.477 | 8.390 | 7.531 | 90.00 | 97.43 | 90.00 | -954.376 eV | 2.09% | 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.