| ambertools | 23.3 | AmberTools is a set of programs for biomolecular simulation and analysis | Mar 25, 2025 | GPL-3.0-or-later AND LGPL-3.0-or-later AND BSD-3-Clause AND MIT |
| deepmd-kit | 3.1.0a1 | A deep learning package for many-body potential energy representation and molecular dynamics | Mar 25, 2025 | LGPL-3.0-only |
| horovod | 0.28.1.post1+tf2.16.1 | — | Mar 25, 2025 | — |
| jaxlib | 0.4.34 | Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more | Mar 25, 2025 | Apache-2.0 |
| libdevice-hack-for-tensorflow | 0.0.0 | Workaround to resolve libdevice issue when using TensorFlow. | Apr 11, 2025 | — |
| libtorch | 2.1.2 | PyTorch is an optimized tensor library for deep learning using GPUs and CPUs. | Mar 25, 2025 | BSD-3-Clause |
| pytorch | 2.1.2 | PyTorch is an optimized tensor library for deep learning using GPUs and CPUs. | Mar 25, 2025 | BSD-3-Clause |
| pytorch-gpu | 2.1.2 | PyTorch is an optimized tensor library for deep learning using GPUs and CPUs. | Mar 25, 2025 | BSD-3-Clause |
| tensorstore | 0.1.65 | Read and write large, multi-dimensional arrays | Mar 25, 2025 | Apache-2.0 AND MIT AND BSD-3-Clause AND BSD-2-Clause |
| xtb | 6.6.2b0 | Semiempirical Extended Tight-Binding Program Package | Mar 25, 2025 | LGPL-3.0-or-later |
