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) | 9.729 | 10.168 | 18.965 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.657 | 10.106 | 18.614 | 90.00 | 90.00 | 90.00 | -1258.684 eV | 0.53% | Download CIF |
| MACE-OFF | P212121 (19) | 9.446 | 10.111 | 18.633 | 90.00 | 90.00 | 90.00 | -127385.400 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 9.731 | 10.172 | 18.968 | 90.00 | 90.00 | 90.00 | -1254.241 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.227 | 10.302 | 18.934 | 90.00 | 90.00 | 90.00 | -1258.016 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.229 | 10.266 | 18.870 | 90.00 | 90.00 | 90.00 | -127384.964 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.270 | 10.350 | 19.115 | 90.00 | 90.00 | 90.00 | -1254.028 eV | 1.22% | 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.