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) | 10.564 | 10.684 | 12.160 | 96.06 | 96.55 | 119.23 | - | - | Download CIF |
| MACE | P-1 (2) | 10.356 | 10.444 | 11.478 | 80.67 | 87.31 | 60.90 | -770.195 eV | 9.32% | Download CIF |
| MACE-OFF | P-1 (2) | 10.229 | 10.406 | 11.633 | 94.93 | 97.91 | 119.13 | -77296.066 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 10.487 | 10.641 | 11.956 | 95.92 | 97.12 | 119.19 | -765.250 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.272 | 10.434 | 11.411 | 80.32 | 88.64 | 62.34 | -770.189 eV | 9.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.285 | 10.434 | 11.546 | 76.95 | 82.55 | 60.86 | -77296.046 kJ/mol | 10.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.558 | 10.677 | 11.731 | 76.53 | 83.27 | 60.55 | -765.246 eV | 9.08% | 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.