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 | C2/c (15) | 12.808 | 9.337 | 12.005 | 90.00 | 95.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.537 | 9.141 | 11.746 | 90.00 | 97.85 | 90.00 | -881.309 eV | 1.26% | Download CIF |
| MACE-OFF | C2/c (15) | 12.527 | 9.166 | 11.925 | 90.00 | 97.66 | 90.00 | -156109.596 kJ/mol | 0.96% | Download CIF |
| UMA Best | C2/c (15) | 12.825 | 9.359 | 12.052 | 90.00 | 95.68 | 90.00 | -868.463 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.671 | 7.828 | 11.661 | 82.03 | 82.16 | 72.15 | -440.737 eV | 13.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.827 | 7.926 | 12.030 | 81.54 | 81.84 | 70.33 | -78054.700 kJ/mol | 12.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.018 | 8.104 | 12.004 | 81.09 | 83.30 | 71.08 | -434.064 eV | 12.16% | 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.