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 (4) | 10.816 | 9.810 | 11.542 | 90.00 | 117.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.524 | 9.629 | 11.289 | 90.00 | 117.22 | 90.00 | -692.158 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 8.722 | 9.510 | 10.334 | 90.00 | 107.74 | 90.00 | -72025.827 kJ/mol | 6.37% | Download CIF |
| UMA Best | P21 (4) | 10.714 | 9.802 | 11.480 | 90.00 | 117.11 | 90.00 | -688.045 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 10.273 | 9.519 | 10.877 | 90.00 | 114.29 | 90.00 | -692.303 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.405 | 9.692 | 10.988 | 90.00 | 116.10 | 90.00 | -72953.660 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 10.716 | 9.742 | 11.445 | 90.00 | 117.06 | 90.00 | -688.028 eV | 0.43% | 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.