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) | 7.249 | 6.809 | 18.254 | 90.00 | 91.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.828 | 6.764 | 18.336 | 90.00 | 93.43 | 90.00 | -609.503 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 7.134 | 6.660 | 18.125 | 90.00 | 90.51 | 90.00 | -68607.837 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 7.252 | 6.811 | 18.260 | 90.00 | 91.42 | 90.00 | -607.447 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.790 | 6.700 | 18.593 | 90.00 | 93.57 | 90.00 | -609.503 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.040 | 6.644 | 18.330 | 90.00 | 91.01 | 90.00 | -68607.803 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 7.095 | 6.775 | 18.475 | 90.00 | 91.79 | 90.00 | -607.362 eV | 0.68% | 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.