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/c (14) | 6.210 | 11.183 | 19.130 | 90.00 | 90.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.155 | 11.247 | 17.523 | 90.00 | 94.18 | 90.00 | -872.099 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 6.048 | 10.950 | 18.571 | 90.00 | 90.52 | 90.00 | -107758.531 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 6.160 | 11.155 | 19.050 | 90.00 | 91.10 | 90.00 | -865.268 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.139 | 11.234 | 17.560 | 90.00 | 93.93 | 90.00 | -872.095 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.008 | 10.684 | 19.115 | 90.00 | 92.53 | 90.00 | -107758.532 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.163 | 10.967 | 19.351 | 90.00 | 91.27 | 90.00 | -865.215 eV | 0.69% | 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.