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) | 7.628 | 8.340 | 9.464 | 103.54 | 92.56 | 94.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.520 | 8.117 | 9.382 | 103.01 | 91.67 | 95.08 | -389.280 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.553 | 8.196 | 9.296 | 103.68 | 91.85 | 95.93 | -49649.163 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 7.595 | 8.306 | 9.455 | 103.35 | 92.64 | 94.75 | -387.493 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.069 | 7.959 | 10.181 | 105.88 | 90.86 | 92.51 | -389.151 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.520 | 8.059 | 9.581 | 75.29 | 89.80 | 81.56 | -49649.161 kJ/mol | 5.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.992 | 8.415 | 10.413 | 72.09 | 86.13 | 87.84 | -387.379 eV | 7.37% | 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.