more robust MCS detection; conformer sampling with torsional Monte Carlo; better alignment and RBFE results; a new pocket-detection workflow; analytical gradients now available for g-xTB
Geometry optimizations with g-xTB vs. FairCHEM's UMA for "medium-sized" (50 - 150 atoms) organic donor-acceptor complexes. Im curious which you would prefer.
We haven't done any focused studies here yet. I suspect that both UMA small 1.2 and g-xTB would both perform extremely well, and that results would depend more on your choice of optimizer than on a choice between these methods! I hope to update https://benchmarks.rowansci.com/molecular-modeling with results for g-xTB soon.
Geometry optimizations with g-xTB vs. FairCHEM's UMA for "medium-sized" (50 - 150 atoms) organic donor-acceptor complexes. Im curious which you would prefer.
We haven't done any focused studies here yet. I suspect that both UMA small 1.2 and g-xTB would both perform extremely well, and that results would depend more on your choice of optimizer than on a choice between these methods! I hope to update https://benchmarks.rowansci.com/molecular-modeling with results for g-xTB soon.