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) | 8.312 | 8.537 | 16.733 | 89.12 | 87.11 | 66.10 | - | - | Download CIF |
| MACE | P-1 (2) | 8.362 | 8.438 | 16.019 | 87.59 | 87.19 | 67.64 | -694.444 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 7.447 | 7.601 | 16.721 | 86.91 | 86.37 | 72.78 | -83266.103 kJ/mol | 4.47% | Download CIF |
| UMA Best | P-1 (2) | 8.299 | 8.527 | 16.723 | 89.11 | 87.19 | 66.14 | -690.359 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.310 | 8.633 | 15.740 | 88.08 | 88.02 | 68.03 | -694.467 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.023 | 8.278 | 16.537 | 89.99 | 88.84 | 66.67 | -83941.869 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.227 | 8.537 | 16.550 | 89.37 | 87.91 | 66.02 | -690.415 eV | 0.46% | 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.