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) | 19.695 | 9.050 | 18.986 | 90.00 | 119.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.668 | 9.049 | 18.989 | 90.00 | 119.44 | 90.00 | -1991.583 eV | 0.03% | Download CIF |
| MACE-OFF | C2/c (15) | 19.759 | 9.013 | 18.599 | 90.00 | 121.93 | 90.00 | -269191.361 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2/c (15) | 19.697 | 9.052 | 18.985 | 90.00 | 119.48 | 90.00 | -1983.510 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.202 | 9.139 | 18.210 | 90.00 | 117.02 | 90.00 | -1991.277 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.340 | 8.827 | 17.504 | 90.00 | 117.92 | 90.00 | -269191.581 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.216 | 9.097 | 18.148 | 90.00 | 118.40 | 90.00 | -1983.267 eV | 1.36% | 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.