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) | 5.952 | 15.412 | 7.931 | 90.00 | 103.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.783 | 15.485 | 7.956 | 90.00 | 100.20 | 90.00 | -424.244 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 5.869 | 15.246 | 7.814 | 90.00 | 103.17 | 90.00 | -73894.071 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 5.992 | 15.508 | 8.012 | 90.00 | 103.55 | 90.00 | -424.752 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.762 | 16.101 | 7.705 | 90.00 | 104.78 | 90.00 | -424.212 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.016 | 15.186 | 7.584 | 90.00 | 105.93 | 90.00 | -73894.065 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.153 | 15.634 | 7.770 | 90.00 | 104.65 | 90.00 | -424.690 eV | 1.27% | 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.