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) | 8.279 | 6.209 | 16.665 | 90.00 | 116.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.134 | 6.055 | 16.532 | 90.00 | 115.86 | 90.00 | -495.364 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 8.107 | 6.105 | 16.592 | 90.00 | 114.72 | 90.00 | -82191.643 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 8.309 | 6.235 | 16.718 | 90.00 | 116.15 | 90.00 | -493.213 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.241 | 6.056 | 16.810 | 90.00 | 118.28 | 90.00 | -495.270 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.313 | 6.157 | 16.719 | 90.00 | 118.13 | 90.00 | -82191.496 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.311 | 6.269 | 16.798 | 90.00 | 118.41 | 90.00 | -493.103 eV | 0.57% | 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.