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) | 15.816 | 9.288 | 24.427 | 90.00 | 118.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.724 | 9.190 | 24.276 | 90.00 | 118.52 | 90.00 | -2167.001 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 15.457 | 9.119 | 24.412 | 90.00 | 119.62 | 90.00 | -227080.579 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 15.818 | 9.289 | 24.432 | 90.00 | 118.65 | 90.00 | -2157.316 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.798 | 8.868 | 24.548 | 90.00 | 118.13 | 90.00 | -2167.291 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.588 | 8.761 | 24.751 | 90.00 | 118.49 | 90.00 | -227080.426 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.889 | 8.906 | 24.939 | 90.00 | 118.10 | 90.00 | -2157.039 eV | 1.16% | 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.