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 | P21/c (14) | 7.569 | 11.072 | 22.903 | 90.00 | 104.51 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.545 | 11.051 | 22.844 | 90.00 | 104.54 | 90.00 | -1235.002 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 7.376 | 10.851 | 22.487 | 90.00 | 106.75 | 90.00 | -145259.189 kJ/mol | 1.27% | Download CIF |
| UMA | P21/c (14) | 7.488 | 11.083 | 22.825 | 90.00 | 104.83 | 90.00 | -1230.692 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.590 | 11.057 | 22.668 | 90.00 | 105.03 | 90.00 | -1235.045 eV | 0.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.593 | 10.697 | 22.337 | 90.00 | 108.10 | 90.00 | -145259.235 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.620 | 10.832 | 23.128 | 90.00 | 108.39 | 90.00 | -1230.492 eV | 1.00% | 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.