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) | 13.583 | 7.652 | 23.399 | 90.00 | 100.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.233 | 7.916 | 23.145 | 90.00 | 100.66 | 90.00 | -1538.853 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 13.494 | 7.501 | 23.160 | 90.00 | 99.43 | 90.00 | -156531.175 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 13.591 | 7.652 | 23.410 | 90.00 | 100.08 | 90.00 | -1533.660 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.190 | 7.915 | 23.167 | 90.00 | 100.65 | 90.00 | -1538.813 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.545 | 7.520 | 23.366 | 90.00 | 98.85 | 90.00 | -156530.916 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.670 | 7.711 | 23.354 | 90.00 | 99.19 | 90.00 | -1533.333 eV | 0.35% | 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.