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) | 7.799 | 28.363 | 13.515 | 90.00 | 122.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.755 | 28.353 | 13.366 | 90.00 | 122.91 | 90.00 | -1695.346 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 7.518 | 27.818 | 13.301 | 90.00 | 120.28 | 90.00 | -199139.593 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.799 | 28.370 | 13.517 | 90.00 | 122.33 | 90.00 | -1688.481 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.327 | 28.739 | 13.306 | 90.00 | 122.09 | 90.00 | -1695.398 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.275 | 28.034 | 13.317 | 90.00 | 119.22 | 90.00 | -199139.580 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.449 | 28.181 | 13.525 | 90.00 | 119.43 | 90.00 | -1688.013 eV | 1.14% | 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.