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) | 6.829 | 11.121 | 8.116 | 90.00 | 95.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.566 | 9.862 | 8.691 | 90.00 | 97.54 | 90.00 | -387.840 eV | 3.89% | Download CIF |
| MACE-OFF | P21 (4) | 6.701 | 10.890 | 8.004 | 90.00 | 93.84 | 90.00 | -54631.545 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 6.824 | 11.131 | 8.120 | 90.00 | 95.63 | 90.00 | -385.629 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.568 | 9.852 | 8.697 | 90.00 | 97.60 | 90.00 | -387.843 eV | 3.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.691 | 10.852 | 7.913 | 90.00 | 91.94 | 90.00 | -54631.608 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 6.797 | 11.127 | 8.084 | 90.00 | 95.28 | 90.00 | -385.628 eV | 0.18% | 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.