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) | 6.207 | 21.893 | 14.419 | 90.00 | 109.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.201 | 21.797 | 14.295 | 90.00 | 108.73 | 90.00 | -1231.177 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.040 | 21.301 | 14.323 | 90.00 | 108.76 | 90.00 | -118946.930 kJ/mol | 1.05% | Download CIF |
| UMA | P21/c (14) | 6.207 | 21.886 | 14.428 | 90.00 | 109.20 | 90.00 | -1227.529 eV | 0.02% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.207 | 21.893 | 14.419 | 90.00 | 109.22 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.968 | 21.312 | 14.025 | 90.00 | 108.51 | 90.00 | -118948.951 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.163 | 21.887 | 14.334 | 90.00 | 109.73 | 90.00 | -1230.049 eV | 0.27% | 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.