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) | 18.620 | 11.743 | 14.947 | 90.00 | 99.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.551 | 11.627 | 14.909 | 90.00 | 99.28 | 90.00 | -2165.969 eV | 0.29% | Download CIF |
| MACE-OFF | C2/c (15) | 18.098 | 11.695 | 14.564 | 90.00 | 98.95 | 90.00 | -244620.187 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 18.622 | 11.746 | 14.950 | 90.00 | 99.00 | 90.00 | -2158.374 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.472 | 11.596 | 14.885 | 90.00 | 99.72 | 90.00 | -2165.987 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.105 | 11.675 | 14.579 | 90.00 | 99.05 | 90.00 | -244620.171 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.537 | 11.689 | 14.988 | 90.00 | 98.67 | 90.00 | -2158.039 eV | 0.23% | 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.