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) | 9.323 | 5.498 | 9.088 | 90.00 | 101.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.334 | 5.631 | 9.074 | 90.00 | 100.27 | 90.00 | -308.735 eV | 0.52% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.373 | 5.442 | 9.100 | 90.00 | 100.92 | 90.00 | -56859.845 kJ/mol | 0.29% | Download CIF |
| UMA | P21/c (14) | 9.233 | 5.603 | 9.164 | 90.00 | 100.48 | 90.00 | -307.321 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.126 | 6.026 | 8.599 | 90.00 | 97.32 | 90.00 | -308.747 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.024 | 6.066 | 8.238 | 90.00 | 92.81 | 90.00 | -56859.858 kJ/mol | 4.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.012 | 5.989 | 8.658 | 90.00 | 94.68 | 90.00 | -307.341 eV | 3.42% | 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.