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 | Cc (9) | 13.346 | 66.777 | 15.020 | 90.00 | 99.63 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.412 | 66.443 | 14.624 | 90.00 | 101.69 | 90.00 | -8975.304 eV | 0.80% | Download CIF |
| MACE-OFF | Cc (9) | 13.181 | 66.485 | 14.971 | 90.00 | 99.55 | 90.00 | -1093689.517 kJ/mol | 0.34% | Download CIF |
| UMA Best | Cc (9) | 13.347 | 66.779 | 15.021 | 90.00 | 99.63 | 90.00 | -8947.097 eV | 0.00% | Download CIF |
| GAFF+MACE | Cc (9) | 13.280 | 66.845 | 14.664 | 90.00 | 102.73 | 90.00 | -8976.241 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.284 | 65.799 | 14.861 | 90.00 | 98.45 | 90.00 | -1093687.921 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | Cc (9) | 13.646 | 66.148 | 14.969 | 90.00 | 99.61 | 90.00 | -8945.751 eV | 0.59% | 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.