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) | 13.252 | 4.797 | 18.992 | 90.00 | 117.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.425 | 4.914 | 18.452 | 90.00 | 118.46 | 90.00 | -659.384 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 13.120 | 4.427 | 18.750 | 90.00 | 117.43 | 90.00 | -108935.944 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 13.329 | 4.843 | 19.085 | 90.00 | 117.40 | 90.00 | -659.583 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.747 | 4.012 | 21.042 | 90.00 | 129.37 | 90.00 | -660.973 eV | 8.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.118 | 4.113 | 21.787 | 90.00 | 114.54 | 90.00 | -108935.581 kJ/mol | 5.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.074 | 3.968 | 21.406 | 90.00 | 120.87 | 90.00 | -658.796 eV | 7.64% | 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.