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) | 9.319 | 5.462 | 9.047 | 90.00 | 101.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.335 | 5.630 | 9.075 | 90.00 | 100.36 | 90.00 | -308.735 eV | 0.69% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.365 | 5.461 | 9.068 | 90.00 | 101.25 | 90.00 | -56859.840 kJ/mol | 0.13% | Download CIF |
| UMA | P21/c (14) | 9.238 | 5.597 | 9.173 | 90.00 | 100.67 | 90.00 | -307.320 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.127 | 6.025 | 8.600 | 90.00 | 97.32 | 90.00 | -308.747 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.023 | 6.066 | 8.238 | 90.00 | 92.79 | 90.00 | -56859.858 kJ/mol | 4.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.011 | 5.989 | 8.656 | 90.00 | 94.65 | 90.00 | -307.341 eV | 3.50% | 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.