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) | 7.046 | 23.690 | 7.306 | 90.00 | 106.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.039 | 23.087 | 7.283 | 90.00 | 113.17 | 90.00 | -848.768 eV | 1.16% | Download CIF |
| MACE-OFF | P21 (4) | 6.970 | 23.083 | 7.246 | 90.00 | 105.37 | 90.00 | -84784.101 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 7.049 | 23.700 | 7.309 | 90.00 | 106.01 | 90.00 | -842.352 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.155 | 22.902 | 7.229 | 90.00 | 110.74 | 90.00 | -848.604 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.180 | 22.320 | 7.374 | 90.00 | 106.59 | 90.00 | -84783.993 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 7.225 | 22.872 | 7.411 | 90.00 | 106.70 | 90.00 | -842.214 eV | 1.30% | 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.