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) | 12.384 | 8.356 | 26.690 | 90.00 | 100.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.403 | 8.328 | 25.684 | 90.00 | 100.22 | 90.00 | -1838.955 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.332 | 8.261 | 26.437 | 90.00 | 100.03 | 90.00 | -229310.548 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 12.387 | 8.358 | 26.696 | 90.00 | 100.03 | 90.00 | -1834.862 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.998 | 8.359 | 26.314 | 90.00 | 98.29 | 90.00 | -1838.460 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.037 | 8.402 | 26.187 | 90.00 | 95.60 | 90.00 | -229310.369 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.091 | 8.583 | 26.446 | 90.00 | 96.15 | 90.00 | -1834.501 eV | 1.36% | 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.