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 | P65 (170) | 11.019 | 11.019 | 26.519 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 10.568 | 10.568 | 25.083 | 90.00 | 90.00 | 120.00 | -1700.038 eV | 2.27% | Download CIF |
| MACE-OFF | P65 (170) | 10.768 | 10.768 | 25.975 | 90.00 | 90.00 | 120.00 | -165150.994 kJ/mol | 1.10% | Download CIF |
| UMA Best | P65 (170) | 11.043 | 11.043 | 26.278 | 90.00 | 90.00 | 120.00 | -1695.068 eV | 0.22% | Download CIF |
| GAFF+MACE | P65 (170) | 10.662 | 10.662 | 25.160 | 90.00 | 90.00 | 120.00 | -1699.264 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 10.675 | 10.675 | 25.731 | 90.00 | 90.00 | 120.00 | -165150.699 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P65 (170) | 10.932 | 10.932 | 25.652 | 90.00 | 90.00 | 120.00 | -1694.697 eV | 0.81% | 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.