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 | C2/c (15) | 11.496 | 7.783 | 19.577 | 90.00 | 98.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.203 | 7.618 | 19.952 | 90.00 | 98.89 | 90.00 | -1111.283 eV | 1.15% | Download CIF |
| MACE-OFF | C2/c (15) | 11.477 | 7.893 | 18.915 | 90.00 | 97.86 | 90.00 | -160165.764 kJ/mol | 0.87% | Download CIF |
| UMA Best | C2/c (15) | 11.392 | 7.749 | 19.818 | 90.00 | 99.60 | 90.00 | -1107.534 eV | 0.55% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.181 | 7.616 | 19.964 | 90.00 | 99.15 | 90.00 | -1111.288 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.152 | 7.625 | 20.448 | 90.00 | 102.12 | 90.00 | -161176.314 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.136 | 7.659 | 20.020 | 90.00 | 100.69 | 90.00 | -1107.431 eV | 1.38% | 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.