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) | 10.013 | 11.630 | 10.529 | 90.00 | 108.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.696 | 11.337 | 10.168 | 90.00 | 109.30 | 90.00 | -762.095 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.701 | 11.442 | 10.245 | 90.00 | 109.08 | 90.00 | -106964.301 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 9.948 | 11.559 | 10.471 | 90.00 | 108.62 | 90.00 | -758.269 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.592 | 11.347 | 10.242 | 90.00 | 109.80 | 90.00 | -762.106 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.914 | 11.398 | 10.162 | 90.00 | 108.48 | 90.00 | -106964.254 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.167 | 11.315 | 9.746 | 90.00 | 106.53 | 90.00 | -758.007 eV | 3.75% | 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.