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) | 19.127 | 5.131 | 30.102 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 18.948 | 5.039 | 29.855 | 90.00 | 97.72 | 90.00 | -1923.513 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 18.744 | 5.062 | 29.515 | 90.00 | 99.36 | 90.00 | -206239.358 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 19.150 | 5.138 | 30.132 | 90.00 | 99.17 | 90.00 | -1916.919 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 18.827 | 5.017 | 30.093 | 90.00 | 96.78 | 90.00 | -1923.434 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 18.541 | 5.050 | 29.721 | 90.00 | 98.58 | 90.00 | -206239.343 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 18.957 | 5.125 | 30.478 | 90.00 | 97.76 | 90.00 | -1916.810 eV | 0.51% | 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.