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) | 11.192 | 5.665 | 11.930 | 90.00 | 111.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.123 | 5.557 | 11.628 | 90.00 | 110.47 | 90.00 | -499.893 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.611 | 5.784 | 11.285 | 90.00 | 109.85 | 90.00 | -60185.413 kJ/mol | 2.27% | Download CIF |
| UMA Best | P21/c (14) | 11.191 | 5.658 | 11.921 | 90.00 | 111.42 | 90.00 | -497.931 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.104 | 5.622 | 11.361 | 90.00 | 109.44 | 90.00 | -499.873 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.738 | 5.718 | 11.374 | 90.00 | 110.17 | 90.00 | -60185.340 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.110 | 5.717 | 11.726 | 90.00 | 109.89 | 90.00 | -497.900 eV | 0.71% | 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.