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) | 20.888 | 7.279 | 21.502 | 90.00 | 96.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.836 | 7.116 | 21.345 | 90.00 | 96.12 | 90.00 | -2269.832 eV | 0.54% | Download CIF |
| MACE-OFF | C2/c (15) | 20.363 | 6.917 | 21.384 | 90.00 | 95.20 | 90.00 | -256682.826 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 20.894 | 7.280 | 21.507 | 90.00 | 96.08 | 90.00 | -2260.948 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.367 | 7.217 | 20.711 | 90.00 | 98.16 | 90.00 | -2270.650 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.240 | 6.943 | 21.456 | 90.00 | 95.16 | 90.00 | -256682.809 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.337 | 7.498 | 21.479 | 90.00 | 94.59 | 90.00 | -2260.225 eV | 1.10% | 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.