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) | 10.218 | 17.627 | 18.031 | 90.00 | 97.93 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.219 | 17.531 | 17.842 | 90.00 | 98.02 | 90.00 | -2173.981 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.920 | 17.347 | 17.489 | 90.00 | 96.30 | 90.00 | -241172.555 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 10.175 | 17.512 | 17.862 | 90.00 | 97.18 | 90.00 | -2166.859 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.197 | 18.209 | 17.291 | 90.00 | 97.90 | 90.00 | -2174.485 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.005 | 18.034 | 17.111 | 90.00 | 96.58 | 90.00 | -241172.232 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.199 | 18.283 | 17.428 | 90.00 | 97.91 | 90.00 | -2166.134 eV | 1.21% | 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.