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) | 10.314 | 6.111 | 20.844 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.101 | 6.070 | 20.634 | 90.00 | 93.21 | 90.00 | -861.129 eV | 0.66% | Download CIF |
| MACE-OFF | P21 (4) | 10.111 | 5.922 | 20.697 | 90.00 | 93.25 | 90.00 | -85670.020 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 10.237 | 6.049 | 20.786 | 90.00 | 93.07 | 90.00 | -857.659 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 10.406 | 6.074 | 19.639 | 90.00 | 96.08 | 90.00 | -860.996 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.516 | 5.909 | 19.581 | 90.00 | 96.87 | 90.00 | -85670.089 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21 (4) | 10.687 | 6.013 | 19.885 | 90.00 | 97.04 | 90.00 | -857.536 eV | 2.03% | 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.