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) | 7.249 | 8.385 | 13.179 | 90.00 | 118.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.386 | 8.199 | 12.606 | 90.00 | 117.53 | 90.00 | -462.561 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.182 | 8.332 | 13.141 | 90.00 | 118.33 | 90.00 | -68112.679 kJ/mol | 0.32% | Download CIF |
| UMA Best | P21/c (14) | 7.283 | 8.414 | 13.256 | 90.00 | 118.47 | 90.00 | -460.527 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.521 | 8.182 | 12.590 | 90.00 | 118.17 | 90.00 | -462.570 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.844 | 8.332 | 12.632 | 90.00 | 113.14 | 90.00 | -68112.650 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.255 | 8.423 | 12.931 | 90.00 | 120.06 | 90.00 | -460.493 eV | 0.58% | 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.