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) | 8.192 | 8.786 | 9.714 | 109.45 | 99.54 | 96.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.846 | 8.818 | 9.270 | 106.71 | 101.22 | 96.58 | -439.411 eV | 1.95% | Download CIF |
| MACE-OFF | P-1 (2) | 8.160 | 8.567 | 8.977 | 110.20 | 100.63 | 95.86 | -45628.298 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 8.134 | 8.701 | 9.609 | 109.46 | 99.69 | 96.03 | -438.013 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.218 | 8.875 | 9.173 | 111.39 | 100.57 | 95.50 | -439.111 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.392 | 8.684 | 8.828 | 111.63 | 101.49 | 96.03 | -45628.243 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.417 | 8.744 | 9.349 | 111.91 | 100.93 | 95.79 | -437.952 eV | 1.58% | 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.