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) | 23.026 | 10.757 | 11.206 | 90.00 | 93.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.524 | 10.466 | 11.024 | 90.00 | 94.28 | 90.00 | -1792.235 eV | 1.14% | Download CIF |
| MACE-OFF Best | P21/c (14) | 22.930 | 10.760 | 11.097 | 90.00 | 93.90 | 90.00 | -318615.062 kJ/mol | 0.25% | Download CIF |
| UMA | P21/c (14) | 23.195 | 10.841 | 11.252 | 90.00 | 93.61 | 90.00 | -1782.209 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.505 | 10.836 | 10.711 | 90.00 | 93.43 | 90.00 | -1791.271 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.136 | 10.946 | 10.807 | 90.00 | 94.15 | 90.00 | -318614.110 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.251 | 11.090 | 10.901 | 90.00 | 93.37 | 90.00 | -1781.382 eV | 1.16% | 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.