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) | 4.708 | 9.026 | 20.834 | 90.00 | 99.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.578 | 9.010 | 20.794 | 90.00 | 102.09 | 90.00 | -581.523 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 4.652 | 8.347 | 21.036 | 90.00 | 96.07 | 90.00 | -76704.201 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 4.708 | 9.030 | 20.860 | 90.00 | 99.91 | 90.00 | -581.509 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.979 | 7.630 | 20.295 | 90.00 | 99.60 | 90.00 | -580.844 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.694 | 8.298 | 20.544 | 90.00 | 94.81 | 90.00 | -76704.121 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.708 | 8.546 | 20.827 | 90.00 | 96.38 | 90.00 | -581.389 eV | 1.22% | 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.