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) | 13.959 | 7.381 | 22.110 | 90.00 | 116.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.705 | 7.158 | 21.779 | 90.00 | 115.18 | 90.00 | -1432.523 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 13.666 | 7.267 | 21.729 | 90.00 | 115.47 | 90.00 | -159410.949 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 13.991 | 7.399 | 22.160 | 90.00 | 116.05 | 90.00 | -1427.377 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.701 | 7.185 | 21.612 | 90.00 | 115.54 | 90.00 | -1432.542 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.680 | 7.295 | 21.582 | 90.00 | 115.77 | 90.00 | -159410.949 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.066 | 7.480 | 21.874 | 90.00 | 116.16 | 90.00 | -1427.272 eV | 0.54% | 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.