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) | 9.688 | 10.144 | 10.540 | 63.69 | 66.97 | 63.38 | - | - | Download CIF |
| MACE | P-1 (2) | 9.579 | 10.057 | 10.428 | 63.61 | 67.10 | 63.90 | -535.655 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 9.415 | 9.983 | 10.322 | 63.05 | 66.48 | 63.13 | -55040.703 kJ/mol | 1.21% | Download CIF |
| UMA | P-1 (2) | 9.665 | 10.122 | 10.530 | 63.55 | 66.89 | 63.33 | -533.541 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.431 | 10.323 | 10.339 | 62.25 | 67.05 | 63.73 | -535.483 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.377 | 10.228 | 10.334 | 62.02 | 66.44 | 62.87 | -55040.666 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.685 | 10.141 | 10.535 | 63.68 | 66.94 | 63.37 | -533.483 eV | 0.02% | 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.