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) | 6.023 | 15.851 | 7.447 | 90.00 | 106.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.945 | 15.671 | 7.398 | 90.00 | 107.48 | 90.00 | -480.838 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.335 | 16.036 | 7.092 | 90.00 | 110.47 | 90.00 | -53864.816 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21/c (14) | 6.014 | 15.766 | 7.383 | 90.00 | 106.65 | 90.00 | -479.593 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.934 | 15.685 | 7.352 | 90.00 | 107.49 | 90.00 | -480.835 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.324 | 16.082 | 7.062 | 90.00 | 110.39 | 90.00 | -53864.816 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.058 | 15.825 | 7.247 | 90.00 | 105.69 | 90.00 | -479.593 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.