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) | 8.473 | 8.533 | 22.111 | 97.40 | 92.59 | 113.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.840 | 8.869 | 22.473 | 83.99 | 81.50 | 67.24 | -1004.219 eV | 8.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.386 | 8.554 | 20.940 | 96.63 | 95.85 | 114.43 | -119365.735 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 8.422 | 8.518 | 22.137 | 92.51 | 97.70 | 113.97 | -1004.721 eV | 1.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.992 | 8.776 | 22.542 | 82.71 | 81.17 | 69.08 | -1003.959 eV | 8.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.307 | 8.415 | 21.406 | 97.56 | 96.44 | 111.63 | -119364.885 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.498 | 8.603 | 22.228 | 94.57 | 98.71 | 112.09 | -1003.861 eV | 1.26% | 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.