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) | 5.212 | 18.493 | 6.273 | 90.00 | 115.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.940 | 17.515 | 6.326 | 90.00 | 118.32 | 90.00 | -323.280 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 5.131 | 18.287 | 5.999 | 90.00 | 114.83 | 90.00 | -57392.518 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.233 | 18.628 | 6.272 | 90.00 | 115.09 | 90.00 | -320.763 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.945 | 17.561 | 6.309 | 90.00 | 118.07 | 90.00 | -323.263 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.137 | 18.270 | 5.990 | 90.00 | 114.22 | 90.00 | -57392.498 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.212 | 18.864 | 6.268 | 90.00 | 113.70 | 90.00 | -320.699 eV | 0.48% | 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.