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 (4) | 10.921 | 11.410 | 20.867 | 90.00 | 103.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.930 | 11.251 | 20.461 | 90.00 | 103.38 | 90.00 | -1832.080 eV | 0.59% | Download CIF |
| MACE-OFF | P21 (4) | 10.816 | 11.022 | 20.263 | 90.00 | 102.64 | 90.00 | -178051.573 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21 (4) | 10.921 | 11.407 | 20.863 | 90.00 | 103.19 | 90.00 | -1823.219 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 11.011 | 11.206 | 20.196 | 90.00 | 103.41 | 90.00 | -1832.255 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.838 | 11.049 | 20.066 | 90.00 | 101.89 | 90.00 | -178051.554 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 10.984 | 11.463 | 20.581 | 90.00 | 102.39 | 90.00 | -1823.192 eV | 0.48% | 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.