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) | 5.106 | 11.206 | 13.675 | 90.00 | 102.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.347 | 10.854 | 13.543 | 90.00 | 96.97 | 90.00 | -541.059 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 5.095 | 11.127 | 13.612 | 90.00 | 102.39 | 90.00 | -76001.603 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21/c (14) | 5.105 | 11.194 | 13.678 | 90.00 | 102.46 | 90.00 | -538.939 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.299 | 10.827 | 13.733 | 90.00 | 97.41 | 90.00 | -540.957 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.127 | 11.071 | 13.472 | 90.00 | 102.60 | 90.00 | -76001.609 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.936 | 11.234 | 13.992 | 90.00 | 101.69 | 90.00 | -538.857 eV | 1.05% | 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.