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) | 6.767 | 16.222 | 10.489 | 90.00 | 105.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.694 | 15.236 | 10.243 | 90.00 | 106.16 | 90.00 | -764.881 eV | 1.66% | Download CIF |
| MACE-OFF | P21 (4) | 6.675 | 15.959 | 10.229 | 90.00 | 105.84 | 90.00 | -100670.654 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 6.771 | 16.223 | 10.508 | 90.00 | 105.19 | 90.00 | -761.309 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 6.764 | 15.237 | 10.167 | 90.00 | 105.84 | 90.00 | -764.829 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.810 | 15.779 | 10.193 | 90.00 | 105.81 | 90.00 | -100670.578 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 6.793 | 15.934 | 10.615 | 90.00 | 104.43 | 90.00 | -761.181 eV | 0.64% | 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.