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) | 5.426 | 6.401 | 21.679 | 90.00 | 98.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.548 | 6.766 | 19.720 | 90.00 | 90.78 | 90.00 | -480.108 eV | 3.58% | Download CIF |
| MACE-OFF | P21/c (14) | 5.326 | 6.277 | 22.050 | 90.00 | 99.85 | 90.00 | -83105.872 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 5.472 | 6.545 | 22.244 | 90.00 | 98.87 | 90.00 | -479.587 eV | 0.95% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.285 | 7.338 | 19.070 | 90.00 | 93.76 | 90.00 | -480.029 eV | 5.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.305 | 6.622 | 20.928 | 90.00 | 101.01 | 90.00 | -83105.805 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.420 | 6.857 | 21.818 | 90.00 | 100.36 | 90.00 | -479.588 eV | 1.45% | 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.