Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
☆25Jul 14, 2023Updated 3 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:
- Fast, hackable neural-network force fields and molecular dynamics in JAX.☆47Jul 25, 2026Updated last month
- Multi-dimensional (generalized) Langevin equation☆12Sep 14, 2024Updated last year
- ☆15Jul 28, 2026Updated last month
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- ☆17Apr 22, 2025Updated last year
- 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.
- ☆27Jul 16, 2026Updated last month
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- ☆22Jun 15, 2021Updated 5 years ago
- ☆10May 3, 2024Updated 2 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
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- 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.
- ☆15Aug 11, 2026Updated 3 weeks ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆46Updated this week
- ☆13Aug 5, 2025Updated last year
- A Python package for LAMMPS analysis tools☆18Mar 27, 2025Updated last year
- ☆15Feb 17, 2025Updated last year
- Zentropy-enhanced neural network☆24Jan 3, 2026Updated 8 months ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- 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.
- Python Suite for Advanced General Ensemble Simulations☆109Jul 27, 2026Updated last month
- Analyse molecular dynamics simulations of interfacial and confined systems.☆17Aug 4, 2026Updated last month
- 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☆42Aug 12, 2026Updated 3 weeks ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆23Jun 6, 2024Updated 2 years ago
- ☆59Aug 18, 2026Updated 3 weeks ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 6 years ago
- JAX-based framework for Lattice Hamiltonian simulation☆23Aug 25, 2026Updated 2 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 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.
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Aug 28, 2026Updated last week
- A tool for calculating distortion parameters in coordination complexes.☆20Apr 16, 2026Updated 4 months ago
- ☆26Oct 8, 2025Updated 11 months ago
- Compute neighbor lists for atomistic systems☆85Updated this week
- ☆48Aug 25, 2026Updated 2 weeks ago
- Workshop of Packaging and Publishing Local Python Codes☆10Jan 15, 2025Updated last year