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 | Pbca (61) | 8.419 | 25.277 | 14.915 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.248 | 25.329 | 14.844 | 90.00 | 90.00 | 90.00 | -2023.880 eV | 0.45% | Download CIF |
| MACE-OFF | Pbca (61) | 8.070 | 25.042 | 14.687 | 90.00 | 90.00 | 90.00 | -240695.829 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbca (61) | 8.412 | 25.282 | 14.915 | 90.00 | 90.00 | 90.00 | -2019.669 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.226 | 25.408 | 14.751 | 90.00 | 90.00 | 90.00 | -2024.108 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.204 | 24.677 | 14.684 | 90.00 | 90.00 | 90.00 | -240695.842 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.434 | 24.926 | 14.907 | 90.00 | 90.00 | 90.00 | -2019.503 eV | 0.27% | 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.