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) | 9.346 | 18.425 | 8.295 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.417 | 19.821 | 8.143 | 90.00 | 95.23 | 90.00 | -937.883 eV | 1.86% | Download CIF |
| MACE-OFF | Cc (9) | 9.252 | 17.988 | 8.179 | 90.00 | 97.64 | 90.00 | -109340.781 kJ/mol | 0.85% | Download CIF |
| UMA Best | Cc (9) | 9.368 | 18.487 | 8.314 | 90.00 | 96.97 | 90.00 | -936.589 eV | 0.14% | Download CIF |
| GAFF+MACE | Cc (9) | 9.256 | 19.158 | 8.504 | 90.00 | 93.02 | 90.00 | -937.644 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.284 | 17.693 | 8.381 | 90.00 | 95.46 | 90.00 | -109340.536 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Cc (9) | 9.393 | 18.343 | 8.440 | 90.00 | 95.46 | 90.00 | -936.450 eV | 0.60% | 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.