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 | C2/c (15) | 40.820 | 13.933 | 9.054 | 90.00 | 95.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 40.450 | 13.699 | 8.927 | 90.00 | 94.30 | 90.00 | -3217.109 eV | 0.77% | Download CIF |
| MACE-OFF | C2/c (15) | 40.335 | 13.880 | 8.751 | 90.00 | 96.58 | 90.00 | -297891.468 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 40.822 | 13.934 | 9.054 | 90.00 | 95.41 | 90.00 | -3195.886 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 40.348 | 13.641 | 8.984 | 90.00 | 94.42 | 90.00 | -3217.298 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 40.238 | 13.600 | 8.764 | 90.00 | 97.23 | 90.00 | -297891.763 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 40.599 | 13.719 | 9.012 | 90.00 | 96.47 | 90.00 | -3195.643 eV | 0.52% | 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.