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) | 7.046 | 7.774 | 20.917 | 90.00 | 98.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.215 | 7.436 | 20.075 | 90.00 | 93.98 | 90.00 | -707.311 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.768 | 7.673 | 20.751 | 90.00 | 95.30 | 90.00 | -98645.668 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 7.071 | 7.794 | 20.960 | 90.00 | 97.97 | 90.00 | -706.157 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.213 | 7.437 | 20.075 | 90.00 | 94.01 | 90.00 | -707.310 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.795 | 7.581 | 21.507 | 90.00 | 101.73 | 90.00 | -98645.570 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.190 | 7.654 | 21.623 | 90.00 | 100.77 | 90.00 | -706.056 eV | 1.41% | 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.