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 | P21/c (14) | 12.617 | 8.090 | 15.394 | 90.00 | 123.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.444 | 8.048 | 14.650 | 90.00 | 125.17 | 90.00 | -859.071 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 11.553 | 7.767 | 15.197 | 90.00 | 124.49 | 90.00 | -98686.603 kJ/mol | 2.37% | Download CIF |
| UMA | P21/c (14) | 12.347 | 8.033 | 15.258 | 90.00 | 123.39 | 90.00 | -856.896 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.481 | 8.030 | 14.739 | 90.00 | 125.56 | 90.00 | -859.054 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.195 | 7.976 | 15.062 | 90.00 | 123.55 | 90.00 | -99545.639 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.426 | 8.103 | 15.283 | 90.00 | 123.45 | 90.00 | -856.740 eV | 0.41% | 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.