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) | 11.189 | 6.949 | 19.979 | 90.00 | 98.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.216 | 6.739 | 19.390 | 90.00 | 99.61 | 90.00 | -1027.243 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.772 | 6.869 | 19.625 | 90.00 | 97.24 | 90.00 | -130295.372 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.166 | 6.924 | 19.941 | 90.00 | 98.17 | 90.00 | -1024.288 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.255 | 6.712 | 19.385 | 90.00 | 99.87 | 90.00 | -1027.247 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.626 | 6.872 | 19.835 | 90.00 | 97.08 | 90.00 | -130295.385 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.893 | 6.874 | 20.478 | 90.00 | 98.21 | 90.00 | -1024.116 eV | 1.05% | 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.