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) | 6.304 | 14.432 | 20.644 | 90.00 | 95.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.023 | 13.345 | 22.204 | 90.00 | 103.39 | 90.00 | -1295.151 eV | 3.96% | Download CIF |
| MACE-OFF | P21/c (14) | 6.077 | 14.110 | 19.982 | 90.00 | 95.15 | 90.00 | -135723.750 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.253 | 14.373 | 20.630 | 90.00 | 95.26 | 90.00 | -1287.386 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.016 | 13.356 | 22.206 | 90.00 | 103.39 | 90.00 | -1295.151 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.072 | 13.966 | 20.091 | 90.00 | 95.65 | 90.00 | -135723.634 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.148 | 14.623 | 20.473 | 90.00 | 93.99 | 90.00 | -1287.051 eV | 0.94% | 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.