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) | 13.486 | 5.141 | 22.845 | 90.00 | 102.96 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 13.392 | 5.138 | 22.807 | 90.00 | 102.82 | 90.00 | -1021.362 eV | 0.17% | Download CIF |
| MACE-OFF | P21 (4) | 13.386 | 5.176 | 22.056 | 90.00 | 102.27 | 90.00 | -132572.270 kJ/mol | 0.88% | Download CIF |
| UMA | P21 (4) | 13.538 | 5.164 | 22.956 | 90.00 | 102.99 | 90.00 | -1016.931 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 13.444 | 5.133 | 22.896 | 90.00 | 105.40 | 90.00 | -1021.472 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.737 | 5.134 | 21.865 | 90.00 | 104.03 | 90.00 | -132572.193 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 13.859 | 5.045 | 23.662 | 90.00 | 105.85 | 90.00 | -1016.558 eV | 1.63% | 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.