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) | 11.032 | 10.411 | 7.166 | 90.00 | 96.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.084 | 10.261 | 7.228 | 90.00 | 96.88 | 90.00 | -540.733 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 10.830 | 10.199 | 7.079 | 90.00 | 95.97 | 90.00 | -74274.731 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 11.034 | 10.418 | 7.183 | 90.00 | 96.72 | 90.00 | -540.885 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.939 | 10.212 | 7.383 | 90.00 | 96.83 | 90.00 | -540.726 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.696 | 10.135 | 7.241 | 90.00 | 95.26 | 90.00 | -74274.729 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.858 | 10.318 | 7.335 | 90.00 | 96.13 | 90.00 | -540.880 eV | 0.86% | 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.