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) | 11.576 | 10.211 | 15.053 | 90.00 | 103.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.554 | 9.988 | 14.113 | 90.00 | 90.06 | 90.00 | -1190.358 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.384 | 10.145 | 14.798 | 90.00 | 102.91 | 90.00 | -128000.125 kJ/mol | 0.71% | Download CIF |
| UMA | P21/c (14) | 11.657 | 10.276 | 15.117 | 90.00 | 103.06 | 90.00 | -1175.278 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.534 | 9.988 | 14.115 | 90.00 | 90.16 | 90.00 | -1190.376 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.165 | 10.235 | 14.583 | 90.00 | 104.11 | 90.00 | -128000.243 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.572 | 10.225 | 14.971 | 90.00 | 102.48 | 90.00 | -1175.309 eV | 0.20% | 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.