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) | 7.745 | 13.609 | 15.043 | 90.00 | 116.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.912 | 12.469 | 14.419 | 90.00 | 114.15 | 90.00 | -876.560 eV | 2.69% | Download CIF |
| MACE-OFF | P21/c (14) | 7.650 | 13.414 | 14.928 | 90.00 | 117.25 | 90.00 | -137979.266 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 7.732 | 13.561 | 15.024 | 90.00 | 116.92 | 90.00 | -872.353 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.908 | 12.426 | 14.465 | 90.00 | 113.97 | 90.00 | -876.559 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.682 | 13.324 | 14.993 | 90.00 | 117.10 | 90.00 | -137979.285 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.774 | 13.402 | 15.042 | 90.00 | 117.17 | 90.00 | -872.361 eV | 0.35% | 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.