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) | 8.840 | 12.548 | 11.457 | 90.00 | 105.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.489 | 12.479 | 11.237 | 90.00 | 104.91 | 90.00 | -835.562 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.699 | 12.229 | 11.078 | 90.00 | 106.01 | 90.00 | -97690.756 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 8.841 | 12.550 | 11.412 | 90.00 | 105.58 | 90.00 | -830.322 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.428 | 12.487 | 11.325 | 90.00 | 105.64 | 90.00 | -835.575 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.484 | 12.276 | 11.155 | 90.00 | 103.49 | 90.00 | -97690.828 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.641 | 12.659 | 11.546 | 90.00 | 105.01 | 90.00 | -830.250 eV | 0.71% | 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.