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) | 7.141 | 8.315 | 10.267 | 84.17 | 73.12 | 66.34 | - | - | Download CIF |
| MACE | P-1 (2) | 7.079 | 7.657 | 10.591 | 95.73 | 100.74 | 94.45 | -344.422 eV | 8.22% | Download CIF |
| MACE-OFF | P-1 (2) | 6.861 | 8.305 | 10.201 | 82.93 | 72.52 | 65.92 | -55160.774 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.151 | 8.358 | 10.311 | 84.09 | 73.19 | 66.34 | -341.776 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.860 | 8.681 | 9.659 | 87.54 | 70.96 | 75.34 | -343.598 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.885 | 8.301 | 10.131 | 83.11 | 71.68 | 66.85 | -55160.777 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.386 | 8.520 | 9.847 | 82.13 | 69.89 | 67.74 | -341.674 eV | 2.28% | 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.