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) | 11.386 | 15.422 | 7.658 | 90.00 | 106.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.191 | 15.147 | 7.427 | 90.00 | 106.32 | 90.00 | -826.899 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 10.894 | 15.227 | 7.538 | 90.00 | 104.71 | 90.00 | -105328.233 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 11.303 | 15.356 | 7.598 | 90.00 | 105.35 | 90.00 | -823.238 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.292 | 14.988 | 7.453 | 90.00 | 107.71 | 90.00 | -826.871 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.047 | 14.988 | 7.549 | 90.00 | 106.53 | 90.00 | -105328.172 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.423 | 14.940 | 7.648 | 90.00 | 109.16 | 90.00 | -823.075 eV | 0.87% | 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.