Scientific Reports - 《A Fine-Tuned Large Language Model-Based Molecular Dynamics Agent for Code Generation to Obtain Material Thermodynamic Parameters》, Peking University, March 2025.
☆40Jun 19, 2026Updated 2 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☆20Mar 6, 2026Updated 5 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆32Jun 10, 2026Updated 2 months ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 8 years ago
- A pLaTeX cheat sheet☆17Aug 28, 2019Updated 6 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated 2 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Suite for Analysis of Molecular Simulations☆12Jun 4, 2026Updated 2 months ago
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 2 years ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 3 years ago
- An implementation of SEPARO, a board game, with Monte Carlo Tree Search algorithm in Rust/wasm.☆20Sep 27, 2020Updated 5 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Updated this week
- In this paper, we propose Filter Gradient Decent (FGD), an efficient stochastic optimization algorithm that makes a consistent estimation…☆12May 18, 2021Updated 5 years ago
- 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
- 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.
- ☆13May 28, 2026Updated 2 months ago
- Molecular simulation toolkit☆20Jun 6, 2026Updated 2 months ago
- Predict selection targets of lasso selection using deep learning model.☆12Nov 1, 2019Updated 6 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 5 months ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Codes for translating structural defects to atomic properties☆15Sep 12, 2022Updated 3 years ago
- 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 last year
- Lightweight typed JavaScript/TypeScript wrapper around LAMMPS☆15Jul 12, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆19Updated this week
- ☆13Apr 12, 2022Updated 4 years ago
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆13Dec 8, 2023Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Jun 2, 2026Updated 2 months ago
- Coarse-grained molecular model of DNA (LAMMPS plugin)☆17Apr 12, 2022Updated 4 years ago
- Metadynamics code on the G-space.☆16Jan 14, 2026Updated 7 months ago
- ☆22Aug 30, 2022Updated 3 years 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.
- ☆17May 12, 2025Updated last year
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 8 years ago
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM☆20Jul 27, 2026Updated 3 weeks ago
- Source Code for the ICML 2020 Paper on Uncertainty & Robustness in Deep Learning☆17Aug 28, 2023Updated 2 years ago
- ☆25Jun 16, 2025Updated last year
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago