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) | 14.786 | 15.375 | 6.961 | 90.00 | 93.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.843 | 15.348 | 7.035 | 90.00 | 94.33 | 90.00 | -1101.176 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 14.708 | 15.438 | 6.861 | 90.00 | 93.25 | 90.00 | -112111.348 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 14.840 | 15.437 | 7.003 | 90.00 | 93.52 | 90.00 | -1097.484 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.487 | 15.289 | 7.354 | 90.00 | 99.51 | 90.00 | -1100.518 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.250 | 15.353 | 7.047 | 90.00 | 98.32 | 90.00 | -112111.010 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.671 | 15.127 | 7.331 | 90.00 | 99.93 | 90.00 | -1096.446 eV | 1.89% | 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.