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) | 21.642 | 7.728 | 11.790 | 90.00 | 102.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.222 | 7.420 | 12.381 | 90.00 | 104.43 | 90.00 | -1318.502 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 21.357 | 7.550 | 11.484 | 90.00 | 102.25 | 90.00 | -139722.466 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 21.649 | 7.730 | 11.794 | 90.00 | 102.40 | 90.00 | -1309.710 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.200 | 7.398 | 12.462 | 90.00 | 104.44 | 90.00 | -1318.416 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.611 | 7.838 | 10.830 | 90.00 | 99.49 | 90.00 | -139722.514 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.992 | 7.776 | 11.426 | 90.00 | 99.01 | 90.00 | -1309.588 eV | 1.20% | 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.