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) | 11.274 | 9.567 | 25.962 | 90.00 | 97.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.200 | 9.508 | 25.928 | 90.00 | 97.50 | 90.00 | -1904.275 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.105 | 9.508 | 25.496 | 90.00 | 98.35 | 90.00 | -188045.480 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.276 | 9.569 | 25.965 | 90.00 | 97.28 | 90.00 | -1899.517 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.130 | 9.573 | 26.106 | 90.00 | 99.67 | 90.00 | -1904.155 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.056 | 9.609 | 26.236 | 90.00 | 100.56 | 90.00 | -188045.179 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.188 | 9.649 | 26.210 | 90.00 | 99.69 | 90.00 | -1899.342 eV | 0.65% | 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.