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) | 8.139 | 24.293 | 8.507 | 90.00 | 117.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.432 | 23.447 | 7.959 | 90.00 | 116.36 | 90.00 | -1024.522 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.011 | 23.771 | 8.387 | 90.00 | 117.28 | 90.00 | -122645.102 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 8.142 | 24.298 | 8.508 | 90.00 | 117.41 | 90.00 | -1019.649 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.212 | 23.564 | 8.293 | 90.00 | 117.52 | 90.00 | -1024.267 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.993 | 23.409 | 8.602 | 90.00 | 118.78 | 90.00 | -122645.095 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.156 | 23.914 | 8.756 | 90.00 | 119.33 | 90.00 | -1019.583 eV | 0.96% | 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.