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 | P-1 (2) | 7.888 | 8.973 | 11.565 | 105.08 | 99.57 | 113.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.765 | 9.012 | 11.401 | 101.40 | 102.26 | 112.84 | -459.147 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.686 | 9.002 | 11.244 | 103.84 | 101.25 | 112.19 | -56806.978 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.898 | 8.978 | 11.589 | 105.11 | 99.64 | 113.09 | -457.477 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.726 | 9.370 | 11.142 | 105.91 | 100.50 | 110.29 | -458.950 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.691 | 8.971 | 11.267 | 103.88 | 101.45 | 111.86 | -56806.978 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.915 | 8.857 | 11.615 | 105.57 | 99.82 | 112.45 | -457.452 eV | 0.47% | 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.