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) | 5.261 | 14.908 | 7.185 | 90.00 | 105.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.090 | 14.655 | 7.300 | 90.00 | 108.42 | 90.00 | -374.840 eV | 1.39% | Download CIF |
| MACE-OFF | P21 (4) | 5.813 | 12.439 | 6.414 | 90.00 | 107.32 | 90.00 | -41049.681 kJ/mol | 6.49% | Download CIF |
| UMA | P21 (4) | 5.240 | 14.198 | 7.095 | 90.00 | 111.24 | 90.00 | -236.680 eV | 1.63% | Download CIF |
| GAFF+MACE Best | P21 (4) | 5.174 | 15.094 | 6.912 | 90.00 | 105.97 | 90.00 | -374.361 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.023 | 15.110 | 7.058 | 90.00 | 108.70 | 90.00 | -41537.166 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21 (4) | 5.130 | 15.467 | 7.151 | 90.00 | 108.25 | 90.00 | -373.172 eV | 1.40% | 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.