Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
☆23Jul 14, 2023Updated 2 years ago
Alternatives and similar repositories for workshop-july-2023
Users that are interested in workshop-july-2023 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆37Mar 8, 2026Updated last month
- Multi-dimensional (generalized) Langevin equation☆12Sep 14, 2024Updated last year
- ☆14Mar 18, 2025Updated last year
- ☆48Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- ☆16Feb 17, 2025Updated last year
- ☆21Jun 15, 2021Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- ☆15Updated this week
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆13Nov 6, 2012Updated 13 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43Apr 10, 2026Updated last week
- ☆10May 3, 2024Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Python Suite for Advanced General Ensemble Simulations☆100Jan 30, 2026Updated 2 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Jun 6, 2024Updated last year
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated 3 weeks ago
- ☆11Aug 5, 2025Updated 8 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- A Python package for LAMMPS analysis tools☆15Mar 27, 2025Updated last year
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- JAX-based framework for Lattice Hamiltonian simulation☆21Sep 17, 2025Updated 7 months ago
- A tool for calculating distortion parameters in coordination complexes.☆18Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 5 years ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- i-PI: a universal force engine☆292Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Aug 19, 2024Updated last year
- ☆18Jan 27, 2020Updated 6 years ago
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Nov 5, 2025Updated 5 months ago