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) | 6.668 | 38.746 | 10.496 | 90.00 | 108.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.521 | 38.405 | 10.511 | 90.00 | 109.85 | 90.00 | -1736.682 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.587 | 38.427 | 10.360 | 90.00 | 109.12 | 90.00 | -207729.557 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 6.670 | 38.757 | 10.499 | 90.00 | 108.70 | 90.00 | -1726.360 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.551 | 38.125 | 10.538 | 90.00 | 110.14 | 90.00 | -1736.744 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.589 | 38.007 | 10.415 | 90.00 | 108.93 | 90.00 | -207729.571 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.718 | 38.201 | 10.582 | 90.00 | 108.57 | 90.00 | -1726.341 eV | 0.51% | 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.