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 (4) | 7.846 | 28.231 | 9.022 | 90.00 | 101.93 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.493 | 26.958 | 8.904 | 90.00 | 101.04 | 90.00 | -1302.666 eV | 2.42% | Download CIF |
| MACE-OFF | P21 (4) | 7.673 | 28.104 | 8.878 | 90.00 | 101.68 | 90.00 | -141057.989 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 7.848 | 28.251 | 9.025 | 90.00 | 101.93 | 90.00 | -1300.112 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.287 | 26.976 | 9.103 | 90.00 | 100.41 | 90.00 | -1302.230 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.824 | 27.096 | 9.140 | 90.00 | 100.34 | 90.00 | -141057.741 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 8.115 | 27.177 | 9.172 | 90.00 | 100.76 | 90.00 | -1299.831 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.