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) | 17.678 | 9.593 | 11.213 | 90.00 | 102.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.728 | 9.636 | 10.604 | 90.00 | 101.47 | 90.00 | -1228.688 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 16.979 | 9.448 | 10.878 | 90.00 | 103.39 | 90.00 | -118941.784 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 17.454 | 9.596 | 11.113 | 90.00 | 102.64 | 90.00 | -1221.440 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.523 | 9.538 | 10.512 | 90.00 | 95.65 | 90.00 | -1228.367 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.511 | 9.307 | 10.674 | 90.00 | 97.50 | 90.00 | -118941.419 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.756 | 9.441 | 10.974 | 90.00 | 97.74 | 90.00 | -1221.195 eV | 1.13% | 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.