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) | 22.056 | 7.289 | 20.332 | 90.00 | 92.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.616 | 7.626 | 19.551 | 90.00 | 95.08 | 90.00 | -2351.285 eV | 2.02% | Download CIF |
| MACE-OFF Best | C2/c (15) | 21.817 | 7.260 | 20.359 | 90.00 | 92.30 | 90.00 | -297530.522 kJ/mol | 0.29% | Download CIF |
| UMA | C2/c (15) | 22.220 | 7.381 | 20.288 | 90.00 | 91.97 | 90.00 | -2339.143 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.048 | 7.505 | 19.994 | 90.00 | 100.58 | 90.00 | -2352.505 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.846 | 7.257 | 20.373 | 90.00 | 92.91 | 90.00 | -297530.520 kJ/mol | 0.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.218 | 7.382 | 20.316 | 90.00 | 93.17 | 90.00 | -2339.158 eV | 0.45% | 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.