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) | 7.248 | 7.684 | 14.854 | 77.03 | 88.39 | 62.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.090 | 7.309 | 14.327 | 99.18 | 91.91 | 117.21 | -436.406 eV | 9.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.944 | 7.359 | 14.468 | 77.88 | 88.75 | 64.83 | -48686.167 kJ/mol | 2.20% | Download CIF |
| UMA Best | P-1 (2) | 7.248 | 7.687 | 14.853 | 77.10 | 88.29 | 62.20 | -433.760 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.116 | 7.263 | 14.374 | 98.51 | 90.61 | 117.98 | -436.415 eV | 9.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.885 | 7.381 | 14.401 | 78.01 | 89.44 | 65.63 | -48686.161 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.048 | 7.595 | 14.738 | 77.95 | 88.95 | 64.77 | -433.759 eV | 1.16% | 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.