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/c (14) | 10.737 | 14.728 | 9.132 | 90.00 | 93.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.848 | 14.668 | 9.033 | 90.00 | 95.17 | 90.00 | -934.269 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 10.267 | 14.622 | 8.975 | 90.00 | 92.75 | 90.00 | -113768.492 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 10.735 | 14.756 | 9.130 | 90.00 | 93.57 | 90.00 | -932.107 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.725 | 13.968 | 8.948 | 90.00 | 98.33 | 90.00 | -934.128 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.021 | 13.824 | 8.824 | 90.00 | 92.50 | 90.00 | -113768.208 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.623 | 13.923 | 9.002 | 90.00 | 96.40 | 90.00 | -931.797 eV | 2.78% | 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.