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) | 16.537 | 25.470 | 7.920 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.172 | 24.666 | 7.647 | 90.00 | 90.33 | 90.00 | -2059.397 eV | 1.91% | Download CIF |
| MACE-OFF | C2/c (15) | 15.344 | 25.447 | 7.648 | 90.00 | 94.13 | 90.00 | -252493.483 kJ/mol | 1.88% | Download CIF |
| UMA | C2/c (15) | 16.313 | 25.541 | 7.879 | 90.00 | 94.52 | 90.00 | -2054.482 eV | 0.41% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.456 | 25.049 | 7.619 | 90.00 | 92.11 | 90.00 | -2058.414 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.008 | 25.294 | 7.629 | 90.00 | 93.36 | 90.00 | -252492.581 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 16.603 | 25.485 | 7.853 | 90.00 | 95.28 | 90.00 | -2054.142 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.