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) | 7.058 | 7.655 | 18.435 | 90.15 | 95.39 | 107.62 | - | - | Download CIF |
| MACE | P-1 (2) | 7.032 | 7.624 | 18.394 | 90.02 | 95.11 | 107.47 | -652.937 eV | 0.22% | Download CIF |
| MACE-OFF | P-1 (2) | 6.924 | 7.496 | 18.097 | 90.05 | 95.28 | 107.71 | -63834.696 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.062 | 7.657 | 18.449 | 90.15 | 95.40 | 107.63 | -649.507 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.960 | 7.527 | 18.540 | 88.71 | 86.07 | 73.05 | -652.952 eV | 4.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.911 | 7.556 | 17.967 | 89.36 | 83.04 | 70.50 | -63834.669 kJ/mol | 5.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.995 | 7.714 | 18.292 | 88.95 | 81.89 | 70.20 | -649.457 eV | 5.23% | 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.