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) | 8.630 | 6.020 | 14.885 | 90.00 | 124.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.051 | 6.677 | 13.118 | 90.00 | 113.83 | 90.00 | -303.834 eV | 5.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.399 | 6.986 | 12.550 | 90.00 | 104.80 | 90.00 | -53174.154 kJ/mol | 11.38% | Download CIF |
| UMA | P21/c (14) | 8.679 | 6.078 | 15.057 | 90.00 | 124.64 | 90.00 | -420.537 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.927 | 6.170 | 15.024 | 90.00 | 125.40 | 90.00 | -422.556 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.969 | 5.719 | 15.477 | 90.00 | 117.17 | 90.00 | -53605.326 kJ/mol | 3.41% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.700 | 6.061 | 15.005 | 90.00 | 124.03 | 90.00 | -420.550 eV | 0.39% | 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.