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) | 14.377 | 16.173 | 9.375 | 90.00 | 91.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.283 | 15.574 | 8.981 | 90.00 | 90.24 | 90.00 | -1482.109 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 14.358 | 16.053 | 9.209 | 90.00 | 91.53 | 90.00 | -153956.951 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 14.373 | 16.164 | 9.371 | 90.00 | 91.97 | 90.00 | -1476.758 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.303 | 15.501 | 8.995 | 90.00 | 90.13 | 90.00 | -1482.114 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.444 | 15.747 | 9.171 | 90.00 | 90.14 | 90.00 | -153956.941 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.419 | 15.836 | 9.328 | 90.00 | 90.44 | 90.00 | -1476.757 eV | 0.62% | 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.