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) | 19.206 | 8.766 | 13.720 | 90.00 | 90.03 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.284 | 8.711 | 13.574 | 90.00 | 90.64 | 90.00 | -1610.065 eV | 1.14% | Download CIF |
| MACE-OFF | C2/c (15) | 19.301 | 8.571 | 13.366 | 90.00 | 92.79 | 90.00 | -186254.542 kJ/mol | 1.14% | Download CIF |
| UMA | C2/c (15) | 19.444 | 8.627 | 13.805 | 90.00 | 91.15 | 90.00 | -1603.873 eV | 0.68% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.291 | 8.706 | 13.538 | 90.00 | 90.76 | 90.00 | -1610.053 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.959 | 8.441 | 13.641 | 90.00 | 93.11 | 90.00 | -186254.674 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 19.353 | 8.606 | 13.700 | 90.00 | 90.64 | 90.00 | -1604.038 eV | 0.51% | 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.