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) | 10.948 | 12.577 | 18.603 | 90.00 | 116.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.975 | 12.472 | 18.652 | 90.00 | 121.99 | 90.00 | -1541.830 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 10.701 | 12.409 | 18.160 | 90.00 | 118.72 | 90.00 | -185977.642 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 10.888 | 12.586 | 18.480 | 90.00 | 117.44 | 90.00 | -1532.212 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.927 | 12.521 | 18.685 | 90.00 | 122.08 | 90.00 | -1541.837 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.569 | 12.392 | 18.296 | 90.00 | 119.32 | 90.00 | -185977.711 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.673 | 12.918 | 18.903 | 90.00 | 118.28 | 90.00 | -1531.973 eV | 1.34% | 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.