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 | Pbca (61) | 8.110 | 19.092 | 19.397 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.890 | 19.197 | 19.406 | 90.00 | 90.00 | 90.00 | -2105.324 eV | 0.55% | Download CIF |
| MACE-OFF | Pbca (61) | 7.823 | 18.808 | 19.054 | 90.00 | 90.00 | 90.00 | -211334.579 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 8.111 | 19.097 | 19.400 | 90.00 | 90.00 | 90.00 | -2101.598 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.360 | 19.827 | 20.840 | 90.00 | 90.00 | 90.00 | -2105.534 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.467 | 20.099 | 19.750 | 90.00 | 90.00 | 90.00 | -211332.076 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.817 | 19.832 | 19.721 | 90.00 | 90.00 | 90.00 | -2100.095 eV | 1.53% | 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.