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) | 9.977 | 8.265 | 19.366 | 90.00 | 94.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.642 | 8.157 | 19.219 | 90.00 | 94.35 | 90.00 | -1084.103 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 9.922 | 7.964 | 19.353 | 90.00 | 95.23 | 90.00 | -126783.952 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 9.988 | 8.270 | 19.399 | 90.00 | 94.70 | 90.00 | -1079.196 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 9.783 | 8.053 | 19.369 | 90.00 | 94.87 | 90.00 | -1083.974 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.986 | 7.964 | 19.511 | 90.00 | 95.60 | 90.00 | -126783.866 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 10.053 | 8.234 | 19.575 | 90.00 | 95.24 | 90.00 | -1079.151 eV | 0.42% | 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.