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) | 35.779 | 6.708 | 13.314 | 90.00 | 99.80 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 36.251 | 6.707 | 13.081 | 90.00 | 98.03 | 90.00 | -2224.881 eV | 0.68% | Download CIF |
| MACE-OFF | C2/c (15) | 35.182 | 6.665 | 13.368 | 90.00 | 100.75 | 90.00 | -236853.242 kJ/mol | 0.54% | Download CIF |
| UMA Best | C2/c (15) | 36.187 | 6.708 | 13.406 | 90.00 | 98.93 | 90.00 | -2222.378 eV | 0.39% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.548 | 6.595 | 13.436 | 90.00 | 97.30 | 90.00 | -2224.482 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.433 | 6.623 | 13.316 | 90.00 | 101.36 | 90.00 | -236853.207 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 36.161 | 6.672 | 13.473 | 90.00 | 99.04 | 90.00 | -2221.739 eV | 0.54% | 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.