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) | 7.454 | 11.570 | 19.217 | 90.00 | 95.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.252 | 11.293 | 19.571 | 90.00 | 95.46 | 90.00 | -1126.524 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.539 | 11.306 | 19.106 | 90.00 | 95.49 | 90.00 | -124739.704 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 7.531 | 11.613 | 19.235 | 90.00 | 95.73 | 90.00 | -1121.752 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.459 | 11.274 | 19.557 | 90.00 | 101.38 | 90.00 | -1126.625 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.722 | 11.348 | 18.449 | 90.00 | 101.21 | 90.00 | -124739.794 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.704 | 11.689 | 18.880 | 90.00 | 101.91 | 90.00 | -1121.901 eV | 1.64% | 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.