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) | 7.121 | 16.120 | 14.495 | 90.00 | 116.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.346 | 15.441 | 14.411 | 90.00 | 115.71 | 90.00 | -1015.968 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 6.949 | 15.898 | 14.452 | 90.00 | 116.75 | 90.00 | -114013.212 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 7.053 | 16.076 | 14.522 | 90.00 | 116.08 | 90.00 | -1012.299 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.316 | 15.447 | 14.599 | 90.00 | 117.00 | 90.00 | -1015.931 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.967 | 15.835 | 14.577 | 90.00 | 117.49 | 90.00 | -114013.095 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.121 | 15.975 | 14.569 | 90.00 | 116.80 | 90.00 | -1012.180 eV | 0.31% | 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.