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) | 27.510 | 7.656 | 18.984 | 90.00 | 119.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.270 | 7.330 | 18.284 | 90.00 | 122.04 | 90.00 | -2272.875 eV | 2.03% | Download CIF |
| MACE-OFF | C2/c (15) | 26.907 | 7.337 | 18.344 | 90.00 | 118.31 | 90.00 | -277398.149 kJ/mol | 1.72% | Download CIF |
| UMA Best | C2/c (15) | 27.502 | 7.441 | 18.905 | 90.00 | 118.93 | 90.00 | -2269.135 eV | 0.59% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.435 | 7.259 | 18.275 | 90.00 | 121.89 | 90.00 | -2272.883 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.981 | 7.211 | 18.389 | 90.00 | 117.10 | 90.00 | -277398.070 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.630 | 7.308 | 18.909 | 90.00 | 117.03 | 90.00 | -2268.948 eV | 1.12% | 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.