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) | 7.751 | 15.797 | 18.479 | 90.00 | 100.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.344 | 15.641 | 18.087 | 90.00 | 100.80 | 90.00 | -1422.708 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.033 | 15.594 | 16.309 | 90.00 | 98.08 | 90.00 | -140002.589 kJ/mol | 3.93% | Download CIF |
| UMA Best | P21/c (14) | 7.716 | 15.633 | 18.392 | 90.00 | 100.16 | 90.00 | -1412.972 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.333 | 15.536 | 18.155 | 90.00 | 100.67 | 90.00 | -1422.693 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.610 | 15.446 | 17.942 | 90.00 | 99.19 | 90.00 | -141992.535 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.700 | 15.516 | 18.282 | 90.00 | 99.94 | 90.00 | -1412.744 eV | 0.63% | 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.