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Official implementation of All Atom Diffusion Transformers
Fine-tuning and distillation workflow for pretrained atomic potentials
Visualizations of the theory behind diffusion models.
[NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".
A Python library for building atomic neural networks
Python module for VPT2 calculations using Psi4 and QCEngine.
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
This is a code for calculating the computational spectroscopy of systems. Calculates IR, Raman, 2DIR, and SFG.
A generative world for general-purpose robotics & embodied AI learning.
Advanced ASE Transition State Tools for ABACUS and Deep-Potential
为GPT/GLM等LLM大语言模型提供实用化交互接口，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, m…
Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
Neural Network Force Field based on PyTorch
Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English translation for a long blog in Chinese I wrote a few years back.
An Integrated VMD Graphical User Interface for Molecular Packing
Data and code for "Quasi-one-dimensional hydrogen bonding in nanoconfined ice"
Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
cp2k-2-deepmdkit (c2d): A comprehensive tool for converting cp2k output to DeepMD-kit input