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) | 4.997 | 18.191 | 5.113 | 90.00 | 99.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.304 | 18.431 | 5.182 | 90.00 | 94.36 | 90.00 | -279.881 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 4.838 | 17.626 | 4.916 | 90.00 | 102.26 | 90.00 | -59017.958 kJ/mol | 1.95% | Download CIF |
| UMA Best | P21/c (14) | 5.072 | 18.498 | 5.202 | 90.00 | 99.46 | 90.00 | -280.611 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.942 | 16.916 | 5.295 | 90.00 | 98.26 | 90.00 | -279.888 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.870 | 17.296 | 5.036 | 90.00 | 99.43 | 90.00 | -59017.772 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.287 | 17.980 | 5.202 | 90.00 | 101.48 | 90.00 | -280.584 eV | 1.64% | 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.