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 | Cc (9) | 9.398 | 8.187 | 21.316 | 90.00 | 95.45 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.172 | 7.883 | 20.741 | 90.00 | 93.22 | 90.00 | -1082.952 eV | 1.68% | Download CIF |
| MACE-OFF | Cc (9) | 9.178 | 8.104 | 21.023 | 90.00 | 97.24 | 90.00 | -138158.921 kJ/mol | 0.95% | Download CIF |
| UMA Best | Cc (9) | 9.400 | 8.190 | 21.319 | 90.00 | 95.46 | 90.00 | -1079.460 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 9.548 | 8.040 | 19.963 | 90.00 | 90.23 | 90.00 | -1083.283 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.263 | 8.121 | 20.641 | 90.00 | 96.95 | 90.00 | -138158.910 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Cc (9) | 9.386 | 8.263 | 20.807 | 90.00 | 94.84 | 90.00 | -1079.229 eV | 0.63% | 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.