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) | 20.388 | 7.593 | 17.986 | 90.00 | 95.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.995 | 7.525 | 17.738 | 90.00 | 95.89 | 90.00 | -1837.096 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 20.357 | 7.320 | 17.518 | 90.00 | 96.38 | 90.00 | -203910.934 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 20.394 | 7.593 | 17.990 | 90.00 | 95.79 | 90.00 | -1833.977 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.321 | 8.015 | 17.064 | 90.00 | 93.14 | 90.00 | -1835.680 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.341 | 7.803 | 17.233 | 90.00 | 93.45 | 90.00 | -203910.276 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.324 | 8.009 | 17.358 | 90.00 | 93.10 | 90.00 | -1833.270 eV | 1.80% | 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.