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 | P1 (1) | 6.730 | 7.729 | 8.568 | 80.07 | 69.38 | 85.41 | - | - | Download CIF |
| MACE | P1 (1) | 6.607 | 7.541 | 8.322 | 80.00 | 69.43 | 85.31 | -297.572 eV | 1.21% | Download CIF |
| MACE-OFF | P1 (1) | 6.601 | 7.618 | 8.402 | 81.07 | 69.46 | 86.68 | -35179.405 kJ/mol | 1.10% | Download CIF |
| UMA Best | P1 (1) | 6.755 | 7.743 | 8.587 | 80.10 | 69.37 | 85.41 | -296.180 eV | 0.13% | Download CIF |
| GAFF+MACE | P1 (1) | 6.732 | 7.500 | 8.317 | 78.26 | 71.13 | 83.97 | -297.494 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.650 | 7.529 | 8.440 | 77.53 | 75.15 | 84.40 | -35179.288 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P1 (1) | 6.819 | 7.725 | 8.555 | 78.99 | 71.30 | 84.37 | -296.150 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.