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) | 11.145 | 10.760 | 10.510 | 90.00 | 106.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.139 | 10.766 | 10.534 | 90.00 | 106.86 | 90.00 | -809.141 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.951 | 10.560 | 10.225 | 90.00 | 106.95 | 90.00 | -79148.817 kJ/mol | 1.07% | Download CIF |
| UMA | P21/c (14) | 11.093 | 10.724 | 10.481 | 90.00 | 106.87 | 90.00 | -807.185 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.081 | 11.073 | 10.074 | 90.00 | 105.43 | 90.00 | -809.021 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.803 | 11.270 | 9.332 | 90.00 | 102.48 | 90.00 | -79148.810 kJ/mol | 3.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.023 | 11.241 | 9.758 | 90.00 | 104.33 | 90.00 | -806.993 eV | 2.35% | 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.