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) | 8.714 | 11.022 | 8.297 | 90.00 | 116.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.644 | 11.368 | 8.582 | 90.00 | 114.43 | 90.00 | -465.080 eV | 3.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.818 | 10.263 | 8.454 | 90.00 | 117.35 | 90.00 | -53714.976 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 8.716 | 11.022 | 8.302 | 90.00 | 116.07 | 90.00 | -464.476 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.872 | 11.369 | 8.326 | 90.00 | 114.31 | 90.00 | -465.044 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.242 | 11.186 | 8.044 | 90.00 | 113.52 | 90.00 | -53714.573 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.556 | 10.871 | 8.548 | 90.00 | 117.79 | 90.00 | -464.177 eV | 1.19% | 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.