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) | 13.040 | 10.178 | 19.239 | 90.00 | 92.33 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.381 | 9.731 | 19.246 | 90.00 | 93.44 | 90.00 | -1731.849 eV | 1.68% | Download CIF |
| MACE-OFF | C2/c (15) | 12.584 | 9.606 | 19.181 | 90.00 | 91.93 | 90.00 | -174941.361 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 13.018 | 9.994 | 19.158 | 90.00 | 92.00 | 90.00 | -1723.296 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.557 | 9.704 | 19.259 | 90.00 | 93.19 | 90.00 | -1731.776 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.759 | 9.513 | 19.147 | 90.00 | 91.50 | 90.00 | -174941.286 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.953 | 9.929 | 19.081 | 90.00 | 91.49 | 90.00 | -1723.253 eV | 0.73% | 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.