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) | 7.152 | 17.814 | 10.717 | 90.00 | 96.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.235 | 17.288 | 10.414 | 90.00 | 95.52 | 90.00 | -868.023 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.644 | 17.936 | 9.829 | 90.00 | 93.22 | 90.00 | -94640.067 kJ/mol | 2.94% | Download CIF |
| UMA Best | P21/c (14) | 7.151 | 17.811 | 10.716 | 90.00 | 96.39 | 90.00 | -864.343 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.232 | 17.454 | 10.347 | 90.00 | 94.80 | 90.00 | -867.964 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.961 | 17.657 | 10.615 | 90.00 | 93.74 | 90.00 | -95501.999 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.144 | 17.838 | 10.716 | 90.00 | 96.21 | 90.00 | -864.225 eV | 0.06% | 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.