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) | 12.812 | 8.464 | 21.321 | 90.00 | 126.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.405 | 8.415 | 20.371 | 90.00 | 126.32 | 90.00 | -1240.365 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 12.720 | 8.044 | 20.940 | 90.00 | 126.47 | 90.00 | -141213.269 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 12.777 | 8.427 | 21.237 | 90.00 | 126.19 | 90.00 | -1236.671 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.410 | 8.415 | 20.363 | 90.00 | 126.33 | 90.00 | -1240.364 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.776 | 7.992 | 20.949 | 90.00 | 126.68 | 90.00 | -141213.255 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.870 | 8.238 | 21.180 | 90.00 | 126.47 | 90.00 | -1236.677 eV | 0.66% | 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.