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) | 9.669 | 8.067 | 20.783 | 90.00 | 90.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.616 | 8.080 | 20.333 | 90.00 | 91.80 | 90.00 | -1133.894 eV | 0.59% | Download CIF |
| MACE-OFF | P21 (4) | 9.502 | 7.932 | 20.610 | 90.00 | 90.59 | 90.00 | -140598.273 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 9.692 | 8.091 | 20.835 | 90.00 | 90.59 | 90.00 | -1130.705 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 9.472 | 8.131 | 20.399 | 90.00 | 91.50 | 90.00 | -1133.919 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.475 | 7.942 | 20.637 | 90.00 | 90.26 | 90.00 | -140598.251 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21 (4) | 9.649 | 8.091 | 21.190 | 90.00 | 90.82 | 90.00 | -1130.568 eV | 0.43% | 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.