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) | 13.241 | 21.088 | 7.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.350 | 20.487 | 7.654 | 90.00 | 90.00 | 90.00 | -1298.585 eV | 2.80% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 13.203 | 21.082 | 7.106 | 90.00 | 90.00 | 90.00 | -184825.781 kJ/mol | 0.12% | Download CIF |
| UMA | Pna21 (33) | 13.231 | 21.151 | 7.280 | 90.00 | 90.00 | 90.00 | -1293.393 eV | 0.40% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.200 | 20.172 | 7.991 | 90.00 | 90.00 | 90.00 | -1298.272 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.066 | 20.971 | 7.098 | 90.00 | 90.00 | 90.00 | -184825.521 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.738 | 20.950 | 7.566 | 90.00 | 90.00 | 90.00 | -1293.041 eV | 1.74% | 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.