A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
☆11May 28, 2022Updated 3 years ago
Alternatives and similar repositories for DP-PIMD
Users that are interested in DP-PIMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- JAX-based framework for Lattice Hamiltonian simulation☆22Sep 17, 2025Updated 8 months ago
- ☆10Mar 31, 2023Updated 3 years ago
- Multi-dimensional (generalized) Langevin equation☆12Sep 14, 2024Updated last year
- ☆15Nov 13, 2022Updated 3 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated 2 months ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 6 years ago
- Efficient and easy to use fortran implementation of the Ewald summation method☆19Jun 27, 2023Updated 2 years ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆40Nov 28, 2023Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- CmuMD implementation for PLUMED2☆22Aug 4, 2023Updated 2 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years ago
- ☆13Dec 13, 2023Updated 2 years ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆21Feb 24, 2026Updated 3 months ago
- ☆11Aug 29, 2022Updated 3 years ago
- ☆65Jul 25, 2025Updated 10 months ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆20Feb 19, 2016Updated 10 years ago
- 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.
- Training Neural Network potentials through customizable routines in JAX.☆71Feb 10, 2026Updated 3 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- Development version of i-PI☆21Nov 1, 2018Updated 7 years ago
- Slides for my presentations at the OpenFOAM Workshop 2020☆10Mar 26, 2022Updated 4 years ago
- ☆14Feb 11, 2025Updated last year
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆24Nov 10, 2022Updated 3 years ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆40Updated this week
- 从英文文献中提取单词 学习专业单词☆19Oct 24, 2018Updated 7 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16Updated this week
- 湖南大学硕士学位论文模板(latex)☆17Mar 28, 2023Updated 3 years ago
- Tool to build force field input files for molecular simulation☆200Apr 1, 2026Updated last month
- libFastMesh - Optimized Finite Volume Computational Aeroacoustics (CAA) Code☆13Mar 28, 2024Updated 2 years ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Electronegativity equilibration model for atomic partial charges☆24Mar 9, 2026Updated 2 months ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago