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 | P-1 (2) | 4.840 | 6.029 | 9.436 | 80.40 | 77.12 | 78.83 | - | - | Download CIF |
| MACE | P-1 (2) | 5.622 | 5.903 | 8.441 | 89.54 | 76.72 | 82.07 | -163.534 eV | 5.98% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.828 | 6.009 | 9.402 | 80.72 | 76.99 | 78.73 | -31614.531 kJ/mol | 0.21% | Download CIF |
| UMA | P-1 (2) | 4.873 | 6.067 | 9.493 | 80.42 | 77.23 | 78.93 | -163.045 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.571 | 5.906 | 8.503 | 89.13 | 77.30 | 82.23 | -163.527 eV | 5.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.724 | 5.974 | 9.428 | 82.11 | 78.63 | 80.11 | -31614.518 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P1 (1) | 4.825 | 6.054 | 9.500 | 81.55 | 78.33 | 80.16 | -163.043 eV | 0.58% | 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.