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) | 4.560 | 11.750 | 9.750 | 90.00 | 114.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.624 | 11.525 | 9.746 | 90.00 | 112.97 | 90.00 | -326.246 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 3.619 | 10.013 | 10.110 | 90.00 | 91.67 | 90.00 | -40837.697 kJ/mol | 8.60% | Download CIF |
| UMA Best | P21/c (14) | 4.553 | 11.739 | 9.776 | 90.00 | 114.69 | 90.00 | -325.861 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 4.653 | 11.594 | 8.974 | 90.00 | 96.47 | 90.00 | -326.141 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.216 | 11.484 | 9.385 | 90.00 | 92.59 | 90.00 | -41128.512 kJ/mol | 4.25% | Download CIF |
| GAFF+UMA | P21 (4) | 4.587 | 11.750 | 8.849 | 90.00 | 93.73 | 90.00 | -325.829 eV | 3.53% | 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.