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 | Fdd2 (43) | 13.146 | 19.480 | 10.326 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 12.877 | 18.928 | 10.155 | 90.00 | 90.00 | 90.00 | -1669.284 eV | 1.09% | Download CIF |
| MACE-OFF | Fdd2 (43) | 12.897 | 19.690 | 9.828 | 90.00 | 90.00 | 90.00 | -302801.801 kJ/mol | 1.30% | Download CIF |
| UMA Best | Fdd2 (43) | 13.168 | 19.472 | 10.323 | 90.00 | 90.00 | 90.00 | -1663.978 eV | 0.04% | Download CIF |
| GAFF+MACE | Cc (9) | 10.155 | 12.831 | 10.705 | 90.00 | 117.90 | 90.00 | -834.642 eV | 12.68% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.743 | 13.204 | 11.360 | 90.00 | 114.54 | 90.00 | -151399.750 kJ/mol | 13.63% | Download CIF |
| GAFF+UMA | Cc (9) | 10.261 | 13.509 | 11.246 | 90.00 | 116.36 | 90.00 | -830.950 eV | 12.69% | 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.