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 (4) | 5.321 | 6.293 | 17.650 | 90.00 | 93.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.311 | 6.412 | 17.757 | 90.00 | 96.18 | 90.00 | -406.692 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 5.248 | 6.283 | 17.407 | 90.00 | 93.81 | 90.00 | -44541.836 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 5.351 | 6.349 | 17.795 | 90.00 | 93.85 | 90.00 | -405.339 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 5.263 | 6.419 | 17.884 | 90.00 | 96.93 | 90.00 | -406.695 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.171 | 6.352 | 17.302 | 90.00 | 93.11 | 90.00 | -44541.840 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21 (4) | 5.268 | 6.361 | 18.060 | 90.00 | 94.17 | 90.00 | -405.339 eV | 0.78% | 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.