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) | 13.456 | 7.520 | 17.738 | 90.00 | 121.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.462 | 7.646 | 17.574 | 90.00 | 121.68 | 90.00 | -1065.246 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.130 | 7.362 | 17.386 | 90.00 | 120.06 | 90.00 | -124478.933 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 13.339 | 7.524 | 17.691 | 90.00 | 121.22 | 90.00 | -1062.872 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.399 | 7.620 | 17.474 | 90.00 | 121.18 | 90.00 | -1065.158 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.075 | 7.245 | 17.268 | 90.00 | 118.90 | 90.00 | -124479.006 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.364 | 7.510 | 17.618 | 90.00 | 120.91 | 90.00 | -1062.872 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.