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) | 4.674 | 25.739 | 8.925 | 90.00 | 94.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.773 | 24.775 | 9.318 | 90.00 | 92.62 | 90.00 | -736.691 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 4.633 | 25.876 | 8.828 | 90.00 | 95.36 | 90.00 | -92941.499 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 4.698 | 25.837 | 8.973 | 90.00 | 94.95 | 90.00 | -732.952 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.831 | 24.589 | 9.354 | 90.00 | 92.05 | 90.00 | -736.701 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.671 | 25.898 | 8.677 | 90.00 | 95.87 | 90.00 | -92941.510 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.779 | 25.806 | 8.873 | 90.00 | 95.44 | 90.00 | -732.919 eV | 0.56% | 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.