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) | 9.349 | 11.410 | 10.957 | 90.00 | 119.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.172 | 11.682 | 9.846 | 90.00 | 121.31 | 90.00 | -662.624 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 9.143 | 11.327 | 10.518 | 90.00 | 118.60 | 90.00 | -88610.514 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.356 | 11.408 | 10.956 | 90.00 | 119.06 | 90.00 | -661.324 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.245 | 11.578 | 9.834 | 90.00 | 121.75 | 90.00 | -662.634 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.452 | 11.339 | 10.226 | 90.00 | 121.14 | 90.00 | -88610.638 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.652 | 11.509 | 10.550 | 90.00 | 121.84 | 90.00 | -661.103 eV | 1.56% | 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.