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) | 8.485 | 8.860 | 13.827 | 99.70 | 100.86 | 100.40 | - | - | Download CIF |
| MACE | P-1 (2) | 8.452 | 8.818 | 13.803 | 99.68 | 100.85 | 100.21 | -684.403 eV | 0.19% | Download CIF |
| MACE-OFF | P-1 (2) | 8.322 | 8.777 | 13.444 | 99.48 | 100.79 | 101.71 | -64832.013 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 8.488 | 8.867 | 13.834 | 99.68 | 100.85 | 100.44 | -682.121 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.386 | 8.589 | 14.134 | 96.61 | 102.79 | 101.18 | -684.294 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.291 | 8.503 | 13.955 | 95.78 | 103.27 | 102.56 | -64831.891 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.501 | 8.603 | 14.221 | 96.22 | 103.45 | 101.03 | -682.055 eV | 1.61% | 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.