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) | 10.810 | 6.935 | 12.216 | 90.00 | 113.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.576 | 6.687 | 11.946 | 90.00 | 114.20 | 90.00 | -589.196 eV | 1.37% | Download CIF |
| MACE-OFF | P21 (4) | 10.340 | 6.805 | 11.997 | 90.00 | 113.70 | 90.00 | -58481.226 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 10.768 | 6.911 | 12.177 | 90.00 | 113.74 | 90.00 | -585.780 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 10.423 | 6.733 | 11.969 | 90.00 | 115.44 | 90.00 | -589.135 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.111 | 6.934 | 12.057 | 90.00 | 114.16 | 90.00 | -58481.278 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 10.385 | 7.011 | 12.274 | 90.00 | 114.92 | 90.00 | -585.723 eV | 1.03% | 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.