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) | 10.656 | 7.141 | 27.958 | 90.00 | 91.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.827 | 7.242 | 26.824 | 90.00 | 91.38 | 90.00 | -1494.907 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.439 | 7.037 | 27.439 | 90.00 | 90.36 | 90.00 | -169603.682 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 10.662 | 7.144 | 27.968 | 90.00 | 91.31 | 90.00 | -1488.440 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.880 | 7.226 | 26.710 | 90.00 | 91.23 | 90.00 | -1494.933 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.521 | 7.002 | 27.302 | 90.00 | 90.45 | 90.00 | -169603.671 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.747 | 7.252 | 27.935 | 90.00 | 91.45 | 90.00 | -1488.400 eV | 0.43% | 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.