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) | 12.502 | 5.771 | 16.764 | 90.00 | 93.21 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.326 | 5.768 | 16.601 | 90.00 | 93.59 | 90.00 | -801.448 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 12.692 | 6.016 | 15.684 | 90.00 | 90.50 | 90.00 | -115132.385 kJ/mol | 2.29% | Download CIF |
| UMA | P21/c (14) | 12.644 | 5.876 | 16.808 | 90.00 | 93.19 | 90.00 | -797.704 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.296 | 5.855 | 16.427 | 90.00 | 96.60 | 90.00 | -801.471 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.736 | 5.909 | 15.881 | 90.00 | 90.96 | 90.00 | -115132.346 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.778 | 5.733 | 17.050 | 90.00 | 96.13 | 90.00 | -797.611 eV | 1.03% | 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.