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) | 10.285 | 5.239 | 19.698 | 90.00 | 108.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.070 | 5.209 | 20.129 | 90.00 | 104.84 | 90.00 | -670.524 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 10.149 | 5.164 | 18.846 | 90.00 | 106.24 | 90.00 | -100743.504 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.292 | 5.241 | 19.700 | 90.00 | 108.07 | 90.00 | -668.651 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.853 | 4.630 | 21.407 | 90.00 | 122.81 | 90.00 | -670.533 eV | 7.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.683 | 4.994 | 19.144 | 90.00 | 112.92 | 90.00 | -100743.487 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.132 | 5.016 | 20.151 | 90.00 | 117.08 | 90.00 | -668.643 eV | 3.30% | 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.