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 | P-1 (2) | 8.408 | 8.663 | 12.076 | 102.05 | 97.45 | 99.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.412 | 8.609 | 11.702 | 102.68 | 96.46 | 99.73 | -573.376 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 8.225 | 8.584 | 11.920 | 102.14 | 98.21 | 99.30 | -70287.178 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 8.413 | 8.668 | 12.085 | 102.05 | 97.45 | 99.28 | -571.945 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.731 | 9.825 | 11.412 | 102.65 | 94.52 | 103.51 | -573.268 eV | 5.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.913 | 8.995 | 11.631 | 100.84 | 95.84 | 100.13 | -70287.164 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.428 | 10.735 | 11.341 | 76.22 | 87.92 | 74.89 | -571.543 eV | 12.48% | 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.