Scientific Reports - 《A Fine-Tuned Large Language Model-Based Molecular Dynamics Agent for Code Generation to Obtain Material Thermodynamic Parameters》, Peking University, March 2025.
☆37Dec 16, 2025Updated 4 months ago
Alternatives and similar repositories for PKU_MDAgent
Users that are interested in PKU_MDAgent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆19Mar 6, 2026Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated this week
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated last month
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 7 years ago
- 淘宝到点自动抢单工具（清空购物车）automatic purchase tool for Taobao☆35Feb 25, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 从socket开始实现pop3和smtp客户端，实现邮件编写、发送、接收、阅读、删除等基本功能。并实现简单界面（PyQt5）Start from socket to implement pop3 and smtp clients, to realize the basic …☆12Dec 24, 2023Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- ☆35Mar 31, 2026Updated 3 weeks ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Suite for Analysis of Molecular Simulations☆11Mar 31, 2026Updated 2 weeks ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 3 years ago
- 🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.☆13Sep 1, 2025Updated 7 months ago
- An implementation of SEPARO, a board game, with Monte Carlo Tree Search algorithm in Rust/wasm.☆20Sep 27, 2020Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- WisdoMentor - Series: A LLM for undergraduates | 博导智言(辅助大学生 学习)☆13May 9, 2024Updated last year
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- 基于Llama3，通过进一步CPT，SFT，ORPO得到的中文版Llama3☆16Apr 24, 2024Updated last year
- Document-Level In-Context Few-Shot Relation Extraction via Pre-Trained Language Models☆12May 15, 2024Updated last year
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Apr 7, 2026Updated last week
- A pLaTeX cheat sheet☆15Aug 28, 2019Updated 6 years ago
- Screen mode eye and face tracking for VRChat☆13Mar 23, 2023Updated 3 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆46Nov 25, 2025Updated 4 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Molecular simulation toolkit☆20Sep 17, 2025Updated 7 months ago
- ☆12Mar 30, 2026Updated 3 weeks ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆22Mar 21, 2025Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 2025Updated 9 months ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆254Feb 2, 2026Updated 2 months ago
- Predict selection targets of lasso selection using deep learning model.☆12Nov 1, 2019Updated 6 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- [EMNLP 2023] Semi-automatic Data Enhancement for Document-Level Relation Extraction with Distant Supervision from Large Language Models☆17Oct 30, 2023Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆16Dec 19, 2025Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago
- ☆13Apr 12, 2022Updated 4 years ago
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆15Dec 8, 2023Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Stochastic Gradient MCMC for Jax☆19May 19, 2025Updated 11 months ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Mar 27, 2026Updated 3 weeks ago