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) | 10.149 | 8.289 | 23.348 | 90.00 | 100.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.162 | 7.972 | 22.321 | 90.00 | 101.61 | 90.00 | -1241.448 eV | 1.52% | Download CIF |
| MACE-OFF | P21 (4) | 10.103 | 8.042 | 22.456 | 90.00 | 101.17 | 90.00 | -142675.339 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 10.111 | 8.208 | 22.975 | 90.00 | 99.86 | 90.00 | -1237.316 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 10.199 | 7.940 | 22.328 | 90.00 | 101.59 | 90.00 | -1241.438 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.096 | 7.988 | 22.829 | 90.00 | 101.30 | 90.00 | -142675.171 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 10.183 | 8.120 | 23.053 | 90.00 | 100.64 | 90.00 | -1237.230 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.