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) | 4.583 | 18.843 | 11.112 | 90.00 | 100.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.652 | 18.691 | 10.603 | 90.00 | 104.24 | 90.00 | -591.304 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 4.535 | 18.945 | 10.689 | 90.00 | 103.75 | 90.00 | -94669.285 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 4.621 | 19.007 | 11.226 | 90.00 | 101.28 | 90.00 | -588.285 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.874 | 18.475 | 13.023 | 90.00 | 95.64 | 90.00 | -590.821 eV | 6.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.728 | 18.900 | 10.336 | 90.00 | 104.52 | 90.00 | -94669.331 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.081 | 18.323 | 13.129 | 90.00 | 97.52 | 90.00 | -588.136 eV | 5.61% | 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.