https://pypi.org/project/buctoolkit/ Recent updates to the Python Package Index for BUCToolkit en https://pypi.org/project/buctoolkit/1.0b3/ BUCToolkit is a PyTorch-based high-performance AI4Science software package of computational chemistry, buctoolkit@163.com Sat, 25 Apr 2026 16:11:42 GMT https://pypi.org/project/buctoolkit/1.0b2/ Batch-upscaled Catalysis Toolkit (BUCToolkit) is an ai4science software package of computational chemistry, which can apply PyTorch-based deep-learning models (of molecular or crystal potentials) to perform training, predictions, batched structure optimization, batched molecular dynamics with/without constraints, and batched Monte Carlo simulations. Various tools for handling catalyst structure files are also included. Wed, 15 Apr 2026 10:28:05 GMT https://pypi.org/project/buctoolkit/1.0b1/ Batch-upscaled Catalysis Toolkit (BUCToolkit) is an ai4science software package of computational chemistry, which can apply PyTorch-based deep-learning models (of molecular or crystal potentials) to perform training, predictions, batched structure optimization, batched molecular dynamics with/without constraints, and batched Monte Carlo simulations. Various tools for handling catalyst structure files are also included. Tue, 14 Apr 2026 17:20:22 GMT https://pypi.org/project/buctoolkit/1.0b0/ Batch-upscaled Catalysis Toolkit (BUCToolkit), which can apply PyTorch-based deep-learning model to perform training, predictions, batched structure optimization, batched molecular dynamics with/without constraints, and batched Monte Carlo simulations. Various tools for handling catalyst structure files are also included. Tue, 14 Apr 2026 06:22:49 GMT