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) | 11.857 | 12.688 | 9.431 | 90.00 | 102.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.850 | 12.316 | 9.337 | 90.00 | 101.74 | 90.00 | -977.363 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 11.684 | 12.373 | 9.210 | 90.00 | 101.37 | 90.00 | -106264.130 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.872 | 12.697 | 9.435 | 90.00 | 102.01 | 90.00 | -970.726 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.167 | 12.405 | 9.146 | 90.00 | 102.64 | 90.00 | -977.057 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.997 | 12.342 | 9.102 | 90.00 | 102.41 | 90.00 | -106263.967 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.157 | 12.646 | 9.319 | 90.00 | 103.00 | 90.00 | -970.641 eV | 0.76% | 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.