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 (4) | 7.738 | 10.809 | 9.355 | 90.00 | 90.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.570 | 10.712 | 9.061 | 90.00 | 90.96 | 90.00 | -520.762 eV | 1.08% | Download CIF |
| MACE-OFF | P21 (4) | 7.685 | 10.700 | 9.233 | 90.00 | 90.27 | 90.00 | -65202.879 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21 (4) | 7.742 | 10.814 | 9.363 | 90.00 | 90.42 | 90.00 | -517.768 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.491 | 10.884 | 9.006 | 90.00 | 90.42 | 90.00 | -520.759 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.570 | 10.843 | 9.150 | 90.00 | 91.06 | 90.00 | -65202.870 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21 (4) | 7.630 | 11.022 | 9.280 | 90.00 | 91.00 | 90.00 | -517.752 eV | 0.74% | 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.