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) | 9.393 | 6.935 | 21.386 | 90.00 | 90.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.185 | 7.115 | 19.697 | 90.00 | 97.42 | 90.00 | -879.058 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.267 | 6.718 | 20.729 | 90.00 | 91.14 | 90.00 | -113648.014 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 9.331 | 6.882 | 21.191 | 90.00 | 90.78 | 90.00 | -875.517 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.112 | 7.979 | 20.311 | 90.00 | 101.74 | 90.00 | -879.131 eV | 6.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.078 | 7.642 | 20.468 | 90.00 | 95.06 | 90.00 | -113647.912 kJ/mol | 5.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.248 | 7.740 | 20.903 | 90.00 | 94.92 | 90.00 | -875.381 eV | 4.75% | 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.