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) | 7.586 | 34.419 | 11.190 | 90.00 | 127.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.439 | 33.217 | 10.849 | 90.00 | 127.84 | 90.00 | -1536.402 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 7.513 | 34.060 | 11.135 | 90.00 | 128.86 | 90.00 | -245779.236 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 7.631 | 34.962 | 11.109 | 90.00 | 127.50 | 90.00 | -1530.368 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.432 | 34.464 | 10.846 | 90.00 | 128.49 | 90.00 | -1537.208 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.611 | 34.203 | 10.843 | 90.00 | 128.04 | 90.00 | -245778.917 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.669 | 35.240 | 11.029 | 90.00 | 128.36 | 90.00 | -1530.101 eV | 0.88% | 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.