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) | 6.877 | 12.272 | 15.441 | 73.34 | 84.59 | 83.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.253 | 11.571 | 14.693 | 70.95 | 85.31 | 84.11 | -845.555 eV | 2.98% | Download CIF |
| MACE-OFF | P-1 (2) | 6.758 | 12.078 | 15.172 | 72.53 | 84.86 | 83.75 | -93230.374 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 6.883 | 12.276 | 15.422 | 73.19 | 84.50 | 83.76 | -842.579 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.248 | 11.551 | 14.728 | 70.79 | 85.51 | 83.82 | -845.562 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.706 | 12.117 | 15.476 | 71.83 | 85.82 | 84.62 | -93230.262 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.899 | 12.235 | 15.685 | 71.94 | 85.19 | 84.79 | -842.337 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.