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) | 8.362 | 9.580 | 10.598 | 103.94 | 91.14 | 111.33 | - | - | Download CIF |
| MACE | P-1 (2) | 8.406 | 9.654 | 9.924 | 102.56 | 94.21 | 112.26 | -475.001 eV | 1.77% | Download CIF |
| MACE-OFF | P-1 (2) | 8.274 | 9.236 | 10.520 | 104.91 | 90.58 | 112.07 | -57614.245 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 8.389 | 9.616 | 10.635 | 103.94 | 91.10 | 111.39 | -472.363 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.303 | 9.455 | 10.202 | 99.29 | 97.03 | 114.76 | -474.909 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.416 | 9.280 | 10.340 | 76.08 | 84.35 | 65.26 | -57614.247 kJ/mol | 8.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.539 | 9.600 | 10.498 | 76.78 | 85.48 | 65.26 | -472.349 eV | 7.85% | 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.