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 | C2/c (15) | 27.524 | 10.351 | 20.745 | 90.00 | 91.96 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.660 | 10.007 | 19.186 | 90.00 | 94.40 | 90.00 | -3375.315 eV | 2.11% | Download CIF |
| MACE-OFF | C2/c (15) | 27.184 | 10.327 | 20.251 | 90.00 | 93.32 | 90.00 | -453855.406 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2/c (15) | 27.570 | 10.355 | 20.590 | 90.00 | 92.63 | 90.00 | -3360.348 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.604 | 9.610 | 19.574 | 90.00 | 95.33 | 90.00 | -3375.153 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.834 | 10.199 | 20.177 | 90.00 | 93.15 | 90.00 | -453855.310 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.214 | 9.914 | 20.301 | 90.00 | 93.10 | 90.00 | -3360.166 eV | 1.58% | 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.