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) | 7.023 | 19.839 | 7.446 | 90.00 | 118.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.261 | 19.405 | 7.787 | 90.00 | 119.09 | 90.00 | -572.340 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.744 | 19.686 | 7.596 | 90.00 | 119.68 | 90.00 | -76100.117 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 7.026 | 19.851 | 7.447 | 90.00 | 118.16 | 90.00 | -572.160 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.551 | 19.378 | 7.893 | 90.00 | 116.26 | 90.00 | -572.540 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.744 | 19.656 | 7.709 | 90.00 | 121.22 | 90.00 | -76100.101 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.130 | 19.903 | 7.553 | 90.00 | 119.08 | 90.00 | -572.155 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.