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) | 10.707 | 5.338 | 15.139 | 90.00 | 129.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.472 | 5.314 | 14.242 | 90.00 | 126.56 | 90.00 | -453.155 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.630 | 5.269 | 15.049 | 90.00 | 129.69 | 90.00 | -63667.465 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 10.721 | 5.345 | 15.155 | 90.00 | 129.64 | 90.00 | -450.564 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.242 | 5.739 | 14.333 | 90.00 | 130.11 | 90.00 | -452.991 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.543 | 5.694 | 14.753 | 90.00 | 133.10 | 90.00 | -63667.273 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.813 | 5.859 | 14.932 | 90.00 | 133.17 | 90.00 | -450.433 eV | 2.34% | 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.