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) | 16.152 | 5.535 | 17.296 | 90.00 | 103.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.629 | 5.400 | 16.612 | 90.00 | 103.34 | 90.00 | -1013.325 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 16.041 | 5.347 | 16.957 | 90.00 | 102.67 | 90.00 | -102352.929 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 16.156 | 5.450 | 17.318 | 90.00 | 103.47 | 90.00 | -1011.432 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.643 | 5.325 | 16.739 | 90.00 | 103.88 | 90.00 | -1013.203 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.929 | 5.341 | 16.771 | 90.00 | 104.80 | 90.00 | -102352.846 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.914 | 5.472 | 17.110 | 90.00 | 105.00 | 90.00 | -1011.239 eV | 0.75% | 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.