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) | 10.822 | 6.896 | 13.931 | 90.00 | 105.39 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.720 | 6.856 | 13.984 | 90.00 | 105.51 | 90.00 | -640.562 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.567 | 7.083 | 15.072 | 90.00 | 109.05 | 90.00 | -126895.316 kJ/mol | 2.55% | Download CIF |
| UMA | P21/c (14) | 11.053 | 6.968 | 14.242 | 90.00 | 105.46 | 90.00 | -633.155 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.760 | 6.842 | 14.033 | 90.00 | 106.22 | 90.00 | -640.545 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.658 | 7.310 | 14.683 | 90.00 | 108.02 | 90.00 | -126895.268 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.109 | 7.023 | 14.146 | 90.00 | 105.97 | 90.00 | -633.105 eV | 1.06% | 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.