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) | 21.578 | 4.674 | 11.709 | 90.00 | 95.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.250 | 4.745 | 11.566 | 90.00 | 98.77 | 90.00 | -806.949 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 22.060 | 4.361 | 11.260 | 90.00 | 97.80 | 90.00 | -87211.407 kJ/mol | 2.31% | Download CIF |
| UMA Best | P21/c (14) | 21.521 | 4.667 | 11.590 | 90.00 | 96.27 | 90.00 | -803.028 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.819 | 5.156 | 11.489 | 90.00 | 97.42 | 90.00 | -806.798 eV | 3.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.984 | 4.390 | 11.266 | 90.00 | 98.11 | 90.00 | -87211.381 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.831 | 4.874 | 11.573 | 90.00 | 97.54 | 90.00 | -802.958 eV | 1.64% | 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.