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) | 9.849 | 11.546 | 21.418 | 90.00 | 112.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.651 | 11.470 | 20.737 | 90.00 | 112.63 | 90.00 | -1509.352 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 9.670 | 11.404 | 20.384 | 90.00 | 111.84 | 90.00 | -142385.199 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 9.819 | 11.513 | 21.097 | 90.00 | 112.25 | 90.00 | -1502.713 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.630 | 11.414 | 21.319 | 90.00 | 115.26 | 90.00 | -1509.158 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.564 | 11.465 | 20.546 | 90.00 | 114.16 | 90.00 | -142385.327 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.728 | 11.509 | 21.387 | 90.00 | 114.43 | 90.00 | -1502.665 eV | 0.49% | 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.