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) | 16.124 | 23.606 | 10.190 | 90.00 | 114.45 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.267 | 23.201 | 9.698 | 90.00 | 114.56 | 90.00 | -2295.279 eV | 1.25% | Download CIF |
| MACE-OFF | C2/c (15) | 15.893 | 23.293 | 9.982 | 90.00 | 116.27 | 90.00 | -273883.622 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 16.125 | 23.607 | 10.191 | 90.00 | 114.46 | 90.00 | -2286.243 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.264 | 23.187 | 9.708 | 90.00 | 114.55 | 90.00 | -2295.278 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.884 | 23.299 | 10.052 | 90.00 | 116.24 | 90.00 | -273883.488 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.992 | 23.667 | 10.157 | 90.00 | 114.48 | 90.00 | -2285.894 eV | 0.24% | 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.