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) | 10.051 | 14.122 | 15.603 | 90.00 | 103.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.171 | 14.238 | 14.687 | 90.00 | 101.14 | 90.00 | -1433.247 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 9.729 | 13.959 | 15.393 | 90.00 | 104.36 | 90.00 | -143697.689 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 9.980 | 14.115 | 15.574 | 90.00 | 103.84 | 90.00 | -1426.561 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.254 | 14.235 | 14.624 | 90.00 | 100.52 | 90.00 | -1433.257 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.636 | 14.019 | 15.412 | 90.00 | 103.93 | 90.00 | -143697.684 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.821 | 14.134 | 15.622 | 90.00 | 103.59 | 90.00 | -1426.641 eV | 0.44% | 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.