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 | P21 (4) | 9.223 | 7.454 | 16.957 | 90.00 | 96.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.207 | 7.279 | 16.746 | 90.00 | 96.28 | 90.00 | -767.962 eV | 0.64% | Download CIF |
| MACE-OFF | P21 (4) | 8.999 | 7.321 | 16.651 | 90.00 | 96.51 | 90.00 | -84412.198 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 9.175 | 7.426 | 16.874 | 90.00 | 96.25 | 90.00 | -766.031 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 9.227 | 7.205 | 16.738 | 90.00 | 96.35 | 90.00 | -767.967 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.979 | 7.303 | 16.548 | 90.00 | 97.12 | 90.00 | -84412.204 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 9.133 | 7.451 | 16.716 | 90.00 | 96.73 | 90.00 | -766.019 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.