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 (4) | 6.754 | 19.324 | 21.197 | 90.00 | 94.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.765 | 19.028 | 20.728 | 90.00 | 93.72 | 90.00 | -1888.817 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 6.639 | 18.985 | 20.614 | 90.00 | 94.24 | 90.00 | -204203.045 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 6.756 | 19.327 | 21.201 | 90.00 | 94.23 | 90.00 | -1884.572 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.779 | 19.168 | 20.575 | 90.00 | 93.53 | 90.00 | -1888.833 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.637 | 18.997 | 20.563 | 90.00 | 94.12 | 90.00 | -204203.037 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 6.745 | 19.246 | 21.033 | 90.00 | 93.96 | 90.00 | -1884.379 eV | 0.24% | 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.