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) | 10.350 | 21.674 | 6.754 | 90.00 | 107.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.240 | 21.303 | 6.664 | 90.00 | 106.05 | 90.00 | -976.847 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 9.945 | 21.445 | 6.693 | 90.00 | 106.83 | 90.00 | -102123.764 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 10.203 | 21.731 | 6.719 | 90.00 | 106.34 | 90.00 | -972.639 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.525 | 20.945 | 6.569 | 90.00 | 106.17 | 90.00 | -976.842 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.317 | 20.699 | 6.604 | 90.00 | 107.26 | 90.00 | -102123.794 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.715 | 20.997 | 6.577 | 90.00 | 107.23 | 90.00 | -972.485 eV | 1.55% | 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.