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) | 6.492 | 24.355 | 8.152 | 90.00 | 95.43 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.483 | 24.504 | 8.095 | 90.00 | 95.92 | 90.00 | -882.196 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 6.472 | 24.004 | 7.760 | 90.00 | 90.46 | 90.00 | -111783.559 kJ/mol | 1.55% | Download CIF |
| UMA | P21/c (14) | 6.396 | 24.412 | 8.040 | 90.00 | 94.32 | 90.00 | -879.070 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.108 | 23.764 | 9.016 | 90.00 | 96.05 | 90.00 | -882.492 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.205 | 23.375 | 8.854 | 90.00 | 95.69 | 90.00 | -111783.511 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.051 | 23.218 | 9.197 | 90.00 | 95.17 | 90.00 | -878.813 eV | 4.07% | 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.