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) | 9.051 | 7.355 | 16.501 | 90.00 | 98.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.839 | 7.228 | 16.179 | 90.00 | 100.10 | 90.00 | -748.989 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 8.831 | 6.928 | 16.320 | 90.00 | 97.81 | 90.00 | -78974.866 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21 (4) | 8.947 | 7.296 | 16.339 | 90.00 | 98.21 | 90.00 | -746.508 eV | 0.56% | Download CIF |
| GAFF+MACE | P21 (4) | 9.368 | 7.221 | 15.908 | 90.00 | 98.16 | 90.00 | -748.734 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.410 | 6.827 | 15.905 | 90.00 | 96.47 | 90.00 | -78974.551 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P21 (4) | 8.966 | 7.294 | 16.274 | 90.00 | 98.12 | 90.00 | -746.473 eV | 0.60% | 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.