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) | 13.933 | 19.301 | 8.116 | 90.00 | 93.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.740 | 19.050 | 7.893 | 90.00 | 93.69 | 90.00 | -1394.347 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 13.190 | 19.132 | 7.929 | 90.00 | 91.47 | 90.00 | -160287.474 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 13.833 | 19.299 | 8.087 | 90.00 | 93.47 | 90.00 | -1389.713 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.398 | 19.162 | 7.906 | 90.00 | 94.32 | 90.00 | -1394.287 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.983 | 19.711 | 7.931 | 90.00 | 91.32 | 90.00 | -160287.312 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.224 | 19.713 | 8.012 | 90.00 | 92.25 | 90.00 | -1389.656 eV | 1.55% | 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.