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) | 9.988 | 15.154 | 10.213 | 90.00 | 103.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.088 | 15.075 | 10.062 | 90.00 | 104.38 | 90.00 | -1020.747 eV | 0.61% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.862 | 15.113 | 10.204 | 90.00 | 102.78 | 90.00 | -138315.774 kJ/mol | 0.31% | Download CIF |
| UMA | P21/c (14) | 10.078 | 15.174 | 10.324 | 90.00 | 102.66 | 90.00 | -1018.118 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.092 | 15.089 | 10.043 | 90.00 | 104.69 | 90.00 | -1020.746 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.593 | 15.046 | 10.220 | 90.00 | 101.13 | 90.00 | -138315.908 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.807 | 15.220 | 10.475 | 90.00 | 100.00 | 90.00 | -1017.981 eV | 1.09% | 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.