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) | 7.328 | 16.366 | 12.294 | 90.00 | 116.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.859 | 16.019 | 11.963 | 90.00 | 118.85 | 90.00 | -914.420 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 7.410 | 16.240 | 12.223 | 90.00 | 119.42 | 90.00 | -109594.115 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 7.309 | 16.333 | 12.181 | 90.00 | 117.22 | 90.00 | -911.557 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.841 | 16.266 | 11.964 | 90.00 | 119.82 | 90.00 | -914.393 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.456 | 16.168 | 12.274 | 90.00 | 120.33 | 90.00 | -109594.113 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.454 | 16.276 | 12.302 | 90.00 | 120.06 | 90.00 | -911.551 eV | 0.70% | 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.