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) | 13.494 | 7.622 | 21.388 | 90.00 | 104.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.222 | 7.909 | 20.988 | 90.00 | 102.17 | 90.00 | -1429.742 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.250 | 7.321 | 20.671 | 90.00 | 104.19 | 90.00 | -139684.690 kJ/mol | 1.53% | Download CIF |
| UMA | P21/c (14) | 13.562 | 7.437 | 21.237 | 90.00 | 103.47 | 90.00 | -1427.702 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.343 | 7.769 | 21.009 | 90.00 | 101.35 | 90.00 | -1429.461 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.447 | 7.318 | 21.100 | 90.00 | 102.23 | 90.00 | -139684.399 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.494 | 7.459 | 21.322 | 90.00 | 102.26 | 90.00 | -1427.589 eV | 0.57% | 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.