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 | Pna21 (33) | 15.611 | 9.541 | 10.518 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.102 | 9.177 | 10.343 | 90.00 | 90.00 | 90.00 | -1006.980 eV | 1.46% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.495 | 9.454 | 10.288 | 90.00 | 90.00 | 90.00 | -114423.265 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pna21 (33) | 15.615 | 9.544 | 10.522 | 90.00 | 90.00 | 90.00 | -1002.915 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.798 | 9.185 | 10.387 | 90.00 | 90.00 | 90.00 | -1006.986 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.181 | 9.400 | 10.301 | 90.00 | 90.00 | 90.00 | -114423.249 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.451 | 9.475 | 10.541 | 90.00 | 90.00 | 90.00 | -1002.921 eV | 0.32% | 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.