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) | 6.414 | 13.023 | 12.663 | 90.00 | 91.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.217 | 12.694 | 12.385 | 90.00 | 90.92 | 90.00 | -717.657 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 6.278 | 12.724 | 12.475 | 90.00 | 91.92 | 90.00 | -84317.338 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 6.416 | 13.017 | 12.658 | 90.00 | 91.05 | 90.00 | -715.307 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.964 | 13.108 | 12.439 | 90.00 | 90.95 | 90.00 | -717.615 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.907 | 13.350 | 12.343 | 90.00 | 93.09 | 90.00 | -84317.330 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21 (4) | 6.111 | 13.473 | 12.623 | 90.00 | 91.74 | 90.00 | -715.180 eV | 1.48% | 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.