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 | P21/c (14) | 11.618 | 11.313 | 14.422 | 90.00 | 127.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.352 | 11.156 | 14.247 | 90.00 | 127.32 | 90.00 | -1001.081 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 11.537 | 11.145 | 14.358 | 90.00 | 128.20 | 90.00 | -118469.700 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 11.557 | 11.257 | 14.473 | 90.00 | 127.60 | 90.00 | -997.508 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.320 | 11.032 | 14.443 | 90.00 | 127.66 | 90.00 | -1001.083 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.609 | 10.780 | 14.505 | 90.00 | 128.45 | 90.00 | -118469.740 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.817 | 10.824 | 14.928 | 90.00 | 128.84 | 90.00 | -997.360 eV | 1.73% | 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.