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 | P1 (1) | 3.970 | 5.913 | 10.709 | 98.05 | 99.99 | 91.44 | - | - | Download CIF |
| MACE | P1 (1) | 3.968 | 5.683 | 10.572 | 81.73 | 79.49 | 86.57 | -155.009 eV | 4.73% | Download CIF |
| MACE-OFF | P1 (1) | 4.058 | 5.532 | 10.528 | 77.94 | 81.99 | 88.90 | -19632.841 kJ/mol | 5.49% | Download CIF |
| UMA Best | P1 (1) | 3.974 | 5.927 | 10.744 | 98.13 | 99.88 | 91.32 | -154.803 eV | 0.14% | Download CIF |
| GAFF+MACE | P1 (1) | 4.100 | 5.562 | 10.420 | 81.85 | 79.03 | 87.61 | -155.009 eV | 5.78% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.105 | 5.512 | 10.476 | 77.71 | 80.96 | 89.49 | -19632.776 kJ/mol | 5.89% | Download CIF |
| GAFF+UMA | P1 (1) | 4.170 | 5.636 | 10.658 | 99.52 | 101.14 | 91.73 | -154.740 eV | 1.97% | 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.