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) | 10.702 | 10.100 | 14.156 | 90.00 | 101.50 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.527 | 9.986 | 14.011 | 90.00 | 100.52 | 90.00 | -1056.144 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 10.581 | 9.819 | 13.924 | 90.00 | 102.64 | 90.00 | -91537.405 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 10.700 | 10.011 | 14.137 | 90.00 | 101.92 | 90.00 | -1051.382 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 10.499 | 9.755 | 14.311 | 90.00 | 99.64 | 90.00 | -1056.141 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.481 | 9.547 | 14.236 | 90.00 | 101.70 | 90.00 | -91537.476 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 10.603 | 9.744 | 14.454 | 90.00 | 100.61 | 90.00 | -1051.376 eV | 1.17% | 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.