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) | 8.984 | 11.359 | 14.785 | 90.00 | 103.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.137 | 11.951 | 14.550 | 90.00 | 102.98 | 90.00 | -978.787 eV | 2.78% | Download CIF |
| MACE-OFF | P21/c (14) | 8.616 | 11.021 | 14.540 | 90.00 | 103.89 | 90.00 | -115775.008 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.987 | 11.361 | 14.790 | 90.00 | 103.83 | 90.00 | -974.295 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.164 | 11.952 | 14.544 | 90.00 | 104.00 | 90.00 | -978.764 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.300 | 11.420 | 14.483 | 90.00 | 104.64 | 90.00 | -115775.005 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.493 | 11.669 | 14.650 | 90.00 | 104.88 | 90.00 | -974.224 eV | 1.62% | 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.