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) | 10.622 | 6.202 | 24.068 | 90.00 | 111.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.394 | 6.126 | 23.654 | 90.00 | 112.55 | 90.00 | -994.199 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.476 | 6.044 | 23.549 | 90.00 | 110.89 | 90.00 | -97757.741 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 10.625 | 6.203 | 24.075 | 90.00 | 111.20 | 90.00 | -988.429 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.437 | 6.121 | 23.449 | 90.00 | 111.06 | 90.00 | -994.137 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.486 | 6.056 | 23.358 | 90.00 | 109.97 | 90.00 | -97757.696 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.649 | 6.171 | 23.847 | 90.00 | 110.79 | 90.00 | -988.388 eV | 0.31% | 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.