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) | 8.944 | 11.148 | 11.494 | 90.00 | 111.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.355 | 10.421 | 11.645 | 90.00 | 115.07 | 90.00 | -702.504 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 9.151 | 10.201 | 10.812 | 90.00 | 112.14 | 90.00 | -70712.681 kJ/mol | 2.89% | Download CIF |
| UMA Best | P21/c (14) | 8.912 | 11.071 | 11.448 | 90.00 | 111.25 | 90.00 | -700.521 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.427 | 8.284 | 12.117 | 90.00 | 120.06 | 90.00 | -702.556 eV | 10.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.018 | 8.370 | 11.437 | 90.00 | 117.55 | 90.00 | -70712.361 kJ/mol | 8.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.306 | 8.574 | 11.975 | 90.00 | 118.53 | 90.00 | -700.377 eV | 9.63% | 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.