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) | 13.095 | 8.021 | 10.545 | 90.00 | 103.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.568 | 8.410 | 10.504 | 90.00 | 102.36 | 90.00 | -709.750 eV | 1.61% | Download CIF |
| MACE-OFF | C2/c (15) | 13.119 | 8.242 | 10.305 | 90.00 | 103.34 | 90.00 | -95015.461 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2/c (15) | 13.146 | 8.039 | 10.606 | 90.00 | 103.67 | 90.00 | -708.056 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.400 | 8.517 | 10.517 | 90.00 | 101.92 | 90.00 | -354.879 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.041 | 8.113 | 10.444 | 90.00 | 102.61 | 90.00 | -47507.730 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.012 | 7.870 | 10.887 | 90.00 | 103.17 | 90.00 | -353.980 eV | 0.97% | 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.