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) | 8.486 | 8.617 | 11.751 | 77.49 | 81.73 | 67.98 | - | - | Download CIF |
| MACE | P-1 (2) | 8.123 | 8.653 | 11.597 | 74.88 | 80.01 | 66.72 | -524.542 eV | 1.52% | Download CIF |
| MACE-OFF | P-1 (2) | 8.321 | 8.469 | 11.479 | 75.79 | 81.92 | 67.67 | -60033.178 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 8.461 | 8.622 | 11.732 | 77.02 | 81.46 | 67.74 | -523.559 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.054 | 8.717 | 11.636 | 74.99 | 80.52 | 65.85 | -524.544 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.345 | 8.404 | 11.475 | 74.96 | 81.78 | 67.15 | -60033.183 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.354 | 8.597 | 11.878 | 76.95 | 81.21 | 67.42 | -523.552 eV | 0.63% | 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.