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) | 10.655 | 8.351 | 9.773 | 90.00 | 103.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.261 | 8.461 | 9.605 | 90.00 | 102.71 | 90.00 | -542.648 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.379 | 8.254 | 9.423 | 90.00 | 102.19 | 90.00 | -67937.917 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 10.662 | 8.360 | 9.782 | 90.00 | 103.20 | 90.00 | -540.897 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.088 | 8.466 | 10.172 | 90.00 | 98.08 | 90.00 | -542.624 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.104 | 8.508 | 10.185 | 90.00 | 95.84 | 90.00 | -67937.839 kJ/mol | 4.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.278 | 8.710 | 10.759 | 90.00 | 97.32 | 90.00 | -540.754 eV | 5.10% | 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.