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) | 10.383 | 6.030 | 18.737 | 90.00 | 95.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.378 | 5.738 | 18.827 | 90.00 | 97.36 | 90.00 | -749.420 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 10.081 | 5.863 | 18.471 | 90.00 | 95.75 | 90.00 | -87321.052 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 10.312 | 5.964 | 18.600 | 90.00 | 95.68 | 90.00 | -747.457 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 9.911 | 6.067 | 17.949 | 90.00 | 93.20 | 90.00 | -749.971 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.873 | 5.950 | 18.204 | 90.00 | 91.54 | 90.00 | -87321.030 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 10.014 | 6.187 | 18.125 | 90.00 | 92.33 | 90.00 | -747.418 eV | 1.87% | 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.