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) | 8.283 | 17.751 | 8.393 | 90.00 | 97.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.130 | 17.588 | 8.559 | 90.00 | 99.48 | 90.00 | -817.003 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.086 | 17.100 | 8.137 | 90.00 | 97.25 | 90.00 | -85458.221 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 8.255 | 17.504 | 8.337 | 90.00 | 97.51 | 90.00 | -814.987 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.365 | 17.100 | 8.553 | 90.00 | 98.19 | 90.00 | -816.744 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.333 | 16.491 | 8.236 | 90.00 | 97.02 | 90.00 | -85458.089 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.524 | 17.076 | 8.362 | 90.00 | 97.36 | 90.00 | -814.880 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.