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) | 18.353 | 12.230 | 10.475 | 90.00 | 98.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.278 | 11.788 | 10.706 | 90.00 | 101.57 | 90.00 | -1521.604 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 17.452 | 12.220 | 10.302 | 90.00 | 99.96 | 90.00 | -180123.339 kJ/mol | 1.25% | Download CIF |
| UMA | P21/c (14) | 18.183 | 12.168 | 10.537 | 90.00 | 99.55 | 90.00 | -1516.570 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.184 | 11.865 | 10.681 | 90.00 | 100.81 | 90.00 | -1521.620 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.541 | 12.324 | 9.903 | 90.00 | 98.68 | 90.00 | -180123.747 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 18.112 | 12.189 | 10.480 | 90.00 | 99.35 | 90.00 | -1516.523 eV | 0.37% | 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.