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) | 9.570 | 12.880 | 26.430 | 92.56 | 93.81 | 105.59 | - | - | Download CIF |
| MACE | P-1 (2) | 9.339 | 12.839 | 26.502 | 92.85 | 93.65 | 104.64 | -2056.388 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 9.456 | 12.657 | 26.160 | 92.28 | 94.78 | 105.64 | -206935.823 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 9.572 | 12.883 | 26.433 | 92.55 | 93.81 | 105.59 | -2046.203 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.296 | 12.669 | 26.783 | 91.77 | 94.33 | 103.47 | -2056.434 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.342 | 12.550 | 26.418 | 91.01 | 95.70 | 104.52 | -206935.806 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.497 | 12.624 | 26.932 | 90.60 | 95.59 | 104.90 | -2045.705 eV | 1.19% | 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.