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) | 7.587 | 20.362 | 12.033 | 90.00 | 120.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.491 | 19.733 | 11.994 | 90.00 | 120.86 | 90.00 | -1090.837 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.210 | 20.086 | 11.788 | 90.00 | 120.63 | 90.00 | -128234.198 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 7.587 | 20.365 | 12.036 | 90.00 | 120.69 | 90.00 | -1086.843 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.508 | 19.682 | 11.997 | 90.00 | 120.90 | 90.00 | -1090.762 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.182 | 19.820 | 11.699 | 90.00 | 118.36 | 90.00 | -128234.211 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.474 | 20.100 | 11.951 | 90.00 | 120.11 | 90.00 | -1086.857 eV | 0.63% | 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.