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) | 14.987 | 7.764 | 24.413 | 90.00 | 103.23 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.174 | 7.638 | 23.752 | 90.00 | 103.69 | 90.00 | -1825.609 eV | 0.97% | Download CIF |
| MACE-OFF | C2/c (15) | 14.697 | 7.681 | 23.981 | 90.00 | 103.42 | 90.00 | -236510.838 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 14.990 | 7.767 | 24.417 | 90.00 | 103.24 | 90.00 | -1819.123 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.029 | 7.682 | 23.490 | 90.00 | 102.67 | 90.00 | -1825.538 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.605 | 7.586 | 23.645 | 90.00 | 102.36 | 90.00 | -236510.566 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.955 | 7.756 | 24.182 | 90.00 | 102.36 | 90.00 | -1818.541 eV | 0.29% | 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.