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) | 12.525 | 16.783 | 19.490 | 90.00 | 123.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.532 | 16.776 | 19.493 | 90.00 | 123.15 | 90.00 | -2359.963 eV | 0.02% | Download CIF |
| MACE-OFF | P21/c (14) | 12.278 | 16.436 | 19.116 | 90.00 | 122.69 | 90.00 | -211296.125 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 12.528 | 16.786 | 19.492 | 90.00 | 123.14 | 90.00 | -2358.735 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.650 | 16.821 | 19.223 | 90.00 | 124.17 | 90.00 | -2360.001 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.274 | 16.816 | 18.687 | 90.00 | 123.10 | 90.00 | -211296.069 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.592 | 17.038 | 19.087 | 90.00 | 123.97 | 90.00 | -2358.534 eV | 0.77% | 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.