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) | 12.526 | 18.183 | 11.157 | 90.00 | 110.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.300 | 17.645 | 10.945 | 90.00 | 111.23 | 90.00 | -1622.498 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 12.261 | 18.203 | 11.086 | 90.00 | 110.56 | 90.00 | -130684.505 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 12.458 | 18.091 | 11.154 | 90.00 | 110.91 | 90.00 | -1618.543 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.339 | 17.871 | 11.020 | 90.00 | 111.81 | 90.00 | -1622.259 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.235 | 18.248 | 10.974 | 90.00 | 111.38 | 90.00 | -130684.477 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.463 | 18.104 | 11.037 | 90.00 | 111.82 | 90.00 | -1618.511 eV | 0.43% | 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.