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) | 11.042 | 9.458 | 11.384 | 90.00 | 95.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.883 | 8.942 | 11.406 | 90.00 | 94.13 | 90.00 | -771.444 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 10.716 | 9.171 | 11.136 | 90.00 | 95.63 | 90.00 | -84503.540 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21 (4) | 11.034 | 9.454 | 11.389 | 90.00 | 95.63 | 90.00 | -768.824 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.994 | 8.885 | 11.275 | 90.00 | 94.20 | 90.00 | -771.304 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.922 | 8.740 | 11.405 | 90.00 | 94.12 | 90.00 | -84503.460 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21 (4) | 11.040 | 8.921 | 11.623 | 90.00 | 94.99 | 90.00 | -768.695 eV | 1.36% | 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.