Search Results for "ab"

TreeQuest, developed by SakanaAI, is a versatile Python library implementing adaptive tree search algorithms—such as AB‑MCTS—for enhancing inference-time performance of large language models (LLMs). It allows developers to define custom state-generation and scoring functions (e.g., via LLMs), and then efficiently explores possible answer trees during runtime. With support for multi-LLM collaboration, checkpointing, and mixed policies, TreeQuest enables smarter, trial‑and‑error question answering by leveraging both breadth (multiple attempts) and depth (iterative refinement) strategies to find better outputs dynamically

ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :...

DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS.

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.

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