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) | 10.476 | 10.680 | 16.880 | 90.00 | 122.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.843 | 10.151 | 16.345 | 90.00 | 123.59 | 90.00 | -1058.350 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.586 | 9.455 | 16.598 | 90.00 | 126.34 | 90.00 | -112390.108 kJ/mol | 4.34% | Download CIF |
| UMA Best | P21/c (14) | 10.463 | 10.526 | 16.863 | 90.00 | 122.51 | 90.00 | -1055.347 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.460 | 10.238 | 16.522 | 90.00 | 122.95 | 90.00 | -1058.273 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.588 | 9.452 | 16.602 | 90.00 | 126.34 | 90.00 | -112390.108 kJ/mol | 4.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.531 | 10.293 | 16.930 | 90.00 | 122.61 | 90.00 | -1055.178 eV | 0.78% | 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.