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) | 5.487 | 8.387 | 16.997 | 98.66 | 92.53 | 102.31 | - | - | Download CIF |
| MACE | P-1 (2) | 5.467 | 8.410 | 16.973 | 98.37 | 92.29 | 102.81 | -518.616 eV | 0.23% | Download CIF |
| MACE-OFF | P-1 (2) | 5.401 | 8.338 | 16.786 | 98.35 | 92.02 | 103.00 | -61100.900 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 5.490 | 8.392 | 17.009 | 98.64 | 92.55 | 102.32 | -517.339 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.462 | 8.479 | 16.779 | 97.20 | 91.90 | 103.79 | -518.615 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.465 | 8.444 | 16.455 | 97.05 | 93.08 | 104.17 | -61100.878 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.555 | 8.536 | 16.595 | 97.39 | 93.23 | 103.62 | -517.289 eV | 1.20% | 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.