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 | P212121 (19) | 8.434 | 15.460 | 15.636 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.295 | 15.236 | 15.627 | 90.00 | 90.00 | 90.00 | -1389.419 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 8.255 | 15.168 | 15.346 | 90.00 | 90.00 | 90.00 | -153943.116 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 8.435 | 15.463 | 15.639 | 90.00 | 90.00 | 90.00 | -1381.814 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.332 | 15.229 | 15.486 | 90.00 | 90.00 | 90.00 | -1389.396 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.252 | 15.122 | 15.560 | 90.00 | 90.00 | 90.00 | -153943.010 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.359 | 15.240 | 15.781 | 90.00 | 90.00 | 90.00 | -1381.758 eV | 0.54% | 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.