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) | 6.817 | 13.090 | 22.982 | 90.00 | 101.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.600 | 12.685 | 22.868 | 90.00 | 104.73 | 90.00 | -1312.695 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 6.575 | 12.624 | 22.904 | 90.00 | 101.70 | 90.00 | -141205.547 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 6.786 | 13.020 | 23.032 | 90.00 | 102.10 | 90.00 | -1309.666 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.755 | 11.911 | 23.025 | 90.00 | 102.70 | 90.00 | -1312.668 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.656 | 11.997 | 23.242 | 90.00 | 100.25 | 90.00 | -141205.541 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.973 | 12.143 | 23.166 | 90.00 | 100.41 | 90.00 | -1309.472 eV | 1.79% | 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.