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) | 9.406 | 21.750 | 15.228 | 90.00 | 107.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.207 | 21.229 | 15.192 | 90.00 | 107.30 | 90.00 | -1990.132 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.134 | 21.169 | 15.057 | 90.00 | 108.03 | 90.00 | -224712.577 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 9.370 | 21.629 | 15.219 | 90.00 | 107.65 | 90.00 | -1983.626 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.172 | 21.146 | 15.274 | 90.00 | 107.28 | 90.00 | -1990.091 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.158 | 21.032 | 15.270 | 90.00 | 107.92 | 90.00 | -224712.359 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.244 | 21.538 | 15.318 | 90.00 | 107.83 | 90.00 | -1983.530 eV | 0.55% | 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.