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) | 11.662 | 25.150 | 15.664 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.469 | 24.734 | 15.266 | 90.00 | 90.00 | 90.00 | -3020.239 eV | 0.98% | Download CIF |
| MACE-OFF | Pbca (61) | 11.498 | 25.055 | 15.326 | 90.00 | 90.00 | 90.00 | -323379.673 kJ/mol | 0.66% | Download CIF |
| UMA Best | Pbca (61) | 11.643 | 25.168 | 15.445 | 90.00 | 90.00 | 90.00 | -3008.432 eV | 0.27% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.483 | 24.770 | 15.154 | 90.00 | 90.00 | 90.00 | -3020.272 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.579 | 25.322 | 14.839 | 90.00 | 90.00 | 90.00 | -323380.030 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.552 | 25.164 | 15.369 | 90.00 | 90.00 | 90.00 | -3008.108 eV | 0.48% | 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.