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) | 11.499 | 7.008 | 17.143 | 90.00 | 105.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.604 | 7.196 | 16.787 | 90.00 | 105.26 | 90.00 | -922.664 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 11.347 | 6.851 | 16.985 | 90.00 | 105.42 | 90.00 | -102047.368 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 11.524 | 7.000 | 17.069 | 90.00 | 105.02 | 90.00 | -920.142 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 11.509 | 7.088 | 17.186 | 90.00 | 105.77 | 90.00 | -922.431 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.305 | 6.823 | 17.160 | 90.00 | 105.55 | 90.00 | -102047.300 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21 (4) | 11.473 | 7.002 | 17.245 | 90.00 | 105.29 | 90.00 | -920.038 eV | 0.17% | 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.