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) | 9.330 | 12.264 | 10.547 | 90.00 | 116.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.253 | 12.240 | 10.444 | 90.00 | 117.05 | 90.00 | -728.100 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 9.081 | 12.059 | 10.510 | 90.00 | 117.79 | 90.00 | -85239.573 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.333 | 12.268 | 10.552 | 90.00 | 116.64 | 90.00 | -725.147 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.157 | 12.263 | 10.421 | 90.00 | 117.03 | 90.00 | -728.080 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.069 | 12.041 | 10.484 | 90.00 | 117.64 | 90.00 | -85239.571 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.290 | 12.304 | 10.473 | 90.00 | 116.45 | 90.00 | -725.111 eV | 0.26% | 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.