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) | 7.667 | 8.739 | 24.208 | 80.74 | 83.59 | 65.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.882 | 8.444 | 24.040 | 80.60 | 88.01 | 65.91 | -1001.108 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.521 | 8.666 | 23.927 | 81.19 | 83.79 | 66.39 | -121129.652 kJ/mol | 0.76% | Download CIF |
| UMA Best | P-1 (2) | 7.670 | 8.742 | 24.220 | 80.74 | 83.59 | 65.87 | -996.442 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.922 | 8.541 | 23.893 | 79.73 | 83.85 | 65.02 | -1001.086 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.628 | 8.823 | 23.719 | 81.44 | 83.05 | 64.92 | -121129.539 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.792 | 8.842 | 23.991 | 80.88 | 82.93 | 64.56 | -996.351 eV | 0.81% | 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.