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 | Pnma (62) | 12.696 | 5.872 | 7.900 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.771 | 6.189 | 7.674 | 90.00 | 90.00 | 90.00 | -368.066 eV | 1.48% | Download CIF |
| MACE-OFF | Pnma (62) | 12.760 | 5.735 | 7.370 | 90.00 | 90.00 | 90.00 | -64733.348 kJ/mol | 1.59% | Download CIF |
| UMA Best | Pnma (62) | 12.656 | 6.075 | 8.009 | 90.00 | 90.00 | 90.00 | -369.517 eV | 0.86% | Download CIF |
| GAFF+MACE | Pnma (62) | 13.036 | 6.266 | 7.390 | 90.00 | 90.00 | 90.00 | -368.070 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 12.805 | 5.764 | 7.303 | 90.00 | 90.00 | 90.00 | -64733.344 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pnma (62) | 12.791 | 6.205 | 7.738 | 90.00 | 90.00 | 90.00 | -369.469 eV | 1.41% | 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.