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) | 18.759 | 11.767 | 36.604 | 90.00 | 104.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.309 | 11.211 | 35.860 | 90.00 | 104.24 | 90.00 | -4973.965 eV | 1.53% | Download CIF |
| MACE-OFF | C2/c (15) | 18.589 | 11.649 | 36.380 | 90.00 | 104.12 | 90.00 | -594989.069 kJ/mol | 0.43% | Download CIF |
| UMA Best | C2/c (15) | 18.760 | 11.767 | 36.605 | 90.00 | 104.26 | 90.00 | -4951.481 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.714 | 11.081 | 36.197 | 90.00 | 103.06 | 90.00 | -4957.765 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.591 | 11.692 | 36.448 | 90.00 | 102.68 | 90.00 | -594978.725 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.634 | 10.933 | 36.899 | 90.00 | 99.67 | 90.00 | -4938.174 eV | 3.41% | 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.