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 | C2/c (15) | 15.109 | 8.945 | 15.930 | 90.00 | 100.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.296 | 8.770 | 15.706 | 90.00 | 105.43 | 90.00 | -1408.187 eV | 1.95% | Download CIF |
| MACE-OFF | C2/c (15) | 15.177 | 8.715 | 15.417 | 90.00 | 101.22 | 90.00 | -173953.221 kJ/mol | 1.14% | Download CIF |
| UMA Best | C2/c (15) | 15.113 | 8.949 | 15.932 | 90.00 | 100.13 | 90.00 | -1396.324 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 14.560 | 8.744 | 15.522 | 90.00 | 106.68 | 90.00 | -1407.790 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.951 | 8.814 | 15.568 | 90.00 | 104.75 | 90.00 | -173952.849 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | C2 (5) | 15.060 | 8.959 | 15.822 | 90.00 | 101.55 | 90.00 | -1396.025 eV | 0.32% | 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.