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) | 8.710 | 20.240 | 10.756 | 90.00 | 92.98 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 8.710 | 20.240 | 10.756 | 90.00 | 92.98 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 8.670 | 19.513 | 10.588 | 90.00 | 93.57 | 90.00 | -161557.896 kJ/mol | 0.99% | Download CIF |
| UMA | P21 (4) | 8.738 | 20.217 | 10.763 | 90.00 | 93.01 | 90.00 | -1222.855 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 8.710 | 20.240 | 10.756 | 90.00 | 92.98 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.716 | 19.426 | 10.506 | 90.00 | 93.62 | 90.00 | -161557.874 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 9.012 | 19.815 | 10.684 | 90.00 | 94.42 | 90.00 | -1222.701 eV | 1.17% | 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.