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 | P21/c (14) | 9.322 | 5.479 | 9.069 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.334 | 5.631 | 9.074 | 90.00 | 100.32 | 90.00 | -308.735 eV | 0.58% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.360 | 5.475 | 9.079 | 90.00 | 101.11 | 90.00 | -56859.838 kJ/mol | 0.10% | Download CIF |
| UMA | P21/c (14) | 9.233 | 5.602 | 9.168 | 90.00 | 100.55 | 90.00 | -307.321 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.127 | 6.024 | 8.601 | 90.00 | 97.32 | 90.00 | -308.747 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.024 | 6.066 | 8.238 | 90.00 | 92.81 | 90.00 | -56859.858 kJ/mol | 4.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.007 | 5.997 | 8.644 | 90.00 | 94.52 | 90.00 | -307.340 eV | 3.54% | 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.