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 (4) | 12.387 | 7.677 | 19.232 | 90.00 | 94.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.946 | 7.473 | 18.965 | 90.00 | 94.94 | 90.00 | -1235.086 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 12.138 | 7.541 | 18.854 | 90.00 | 95.13 | 90.00 | -117045.065 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 12.361 | 7.665 | 19.200 | 90.00 | 94.56 | 90.00 | -1229.295 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 11.697 | 7.560 | 19.242 | 90.00 | 96.00 | 90.00 | -1234.806 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.968 | 7.569 | 19.348 | 90.00 | 96.10 | 90.00 | -117044.950 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 12.019 | 7.638 | 19.437 | 90.00 | 95.83 | 90.00 | -1229.231 eV | 0.88% | 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.