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 | P-1 (2) | 6.456 | 10.872 | 23.790 | 100.23 | 94.29 | 102.90 | - | - | Download CIF |
| MACE | P-1 (2) | 6.332 | 10.814 | 23.296 | 101.68 | 94.83 | 102.34 | -1192.578 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 6.230 | 10.594 | 23.255 | 100.62 | 95.25 | 102.48 | -106607.602 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 6.414 | 10.859 | 23.708 | 100.28 | 94.46 | 102.55 | -1185.388 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.364 | 10.767 | 23.516 | 101.16 | 95.05 | 101.30 | -1192.296 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.282 | 10.626 | 23.476 | 100.99 | 95.95 | 101.18 | -106607.485 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.426 | 10.798 | 23.771 | 100.87 | 95.46 | 101.72 | -1185.271 eV | 0.48% | 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.