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) | 13.674 | 13.800 | 7.143 | 90.00 | 95.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.255 | 13.664 | 7.324 | 90.00 | 95.43 | 90.00 | -919.646 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 13.276 | 13.461 | 7.007 | 90.00 | 95.58 | 90.00 | -91602.469 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 13.582 | 13.835 | 7.145 | 90.00 | 95.58 | 90.00 | -916.746 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.328 | 13.484 | 8.299 | 90.00 | 106.21 | 90.00 | -919.738 eV | 5.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.282 | 13.436 | 7.826 | 90.00 | 104.48 | 90.00 | -91602.208 kJ/mol | 4.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.607 | 13.628 | 8.154 | 90.00 | 105.30 | 90.00 | -916.422 eV | 4.75% | 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.