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) | 10.135 | 11.080 | 12.604 | 114.78 | 92.75 | 113.60 | - | - | Download CIF |
| MACE | P-1 (2) | 9.963 | 10.881 | 12.518 | 113.89 | 93.45 | 112.37 | -783.621 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 9.164 | 9.579 | 11.460 | 100.90 | 99.90 | 117.92 | -75177.053 kJ/mol | 7.71% | Download CIF |
| UMA Best | P-1 (2) | 10.083 | 11.013 | 12.548 | 114.55 | 92.87 | 113.55 | -780.311 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.818 | 10.713 | 12.520 | 113.44 | 95.24 | 109.24 | -783.660 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.644 | 10.509 | 12.337 | 66.69 | 68.44 | 69.91 | -76131.074 kJ/mol | 12.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.054 | 10.959 | 12.503 | 114.35 | 93.16 | 113.32 | -780.275 eV | 0.55% | 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.