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) | 12.520 | 8.083 | 20.440 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.006 | 7.875 | 20.930 | 90.00 | 99.65 | 90.00 | -1378.825 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 12.624 | 7.848 | 20.274 | 90.00 | 100.14 | 90.00 | -147631.337 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 12.563 | 8.102 | 20.542 | 90.00 | 99.23 | 90.00 | -1371.396 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.954 | 7.880 | 21.043 | 90.00 | 100.34 | 90.00 | -1378.817 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.496 | 7.827 | 20.720 | 90.00 | 101.00 | 90.00 | -147631.307 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.580 | 8.046 | 21.157 | 90.00 | 101.14 | 90.00 | -1371.287 eV | 0.92% | 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.