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) | 11.662 | 11.772 | 13.341 | 90.00 | 96.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.645 | 11.180 | 13.346 | 90.00 | 102.29 | 90.00 | -1255.022 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.413 | 11.481 | 12.986 | 90.00 | 96.81 | 90.00 | -131010.917 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.623 | 11.676 | 13.160 | 90.00 | 96.58 | 90.00 | -1248.574 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.508 | 11.520 | 13.160 | 90.00 | 101.48 | 90.00 | -1254.921 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.450 | 11.342 | 12.916 | 90.00 | 95.83 | 90.00 | -131010.890 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.658 | 11.629 | 13.194 | 90.00 | 95.13 | 90.00 | -1248.428 eV | 0.53% | 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.