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) | 20.952 | 9.477 | 6.571 | 90.00 | 96.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.281 | 9.549 | 6.264 | 90.00 | 97.09 | 90.00 | -801.886 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 20.713 | 9.279 | 6.604 | 90.00 | 92.39 | 90.00 | -134749.234 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 20.940 | 9.441 | 6.611 | 90.00 | 96.13 | 90.00 | -797.087 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.726 | 9.195 | 6.102 | 90.00 | 93.69 | 90.00 | -802.160 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.844 | 9.296 | 6.547 | 90.00 | 96.24 | 90.00 | -134748.979 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.066 | 9.344 | 6.505 | 90.00 | 97.15 | 90.00 | -796.844 eV | 0.57% | 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.