Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
☆11Apr 11, 2024Updated 2 years ago
Alternatives and similar repositories for conda
Users that are interested in conda are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆36Jun 14, 2020Updated 6 years ago
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆22Aug 23, 2026Updated last week
- ☆12Sep 9, 2020Updated 5 years ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆10Mar 5, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Access real-time webtask logs☆11Aug 11, 2026Updated 2 weeks ago
- A python script to add Songs from Spotify Playlists to YouTube Playlists.☆10Mar 1, 2023Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆41Nov 28, 2023Updated 2 years ago
- ☆13Dec 17, 2025Updated 8 months ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- potfit force-matching code☆43Updated this week
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Feff8L: Open Source theoretical EXAFS fitting standards☆18Nov 6, 2020Updated 5 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 6 months 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.
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated last week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 12 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 10 months ago
- Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula☆10Aug 6, 2017Updated 9 years ago
- Repository for proposed and ongoing enhancements to Cantera☆13Mar 27, 2023Updated 3 years ago
- ☆28Apr 17, 2026Updated 4 months ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- MLP training for molecular systems☆61Updated this week
- 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.
- The Python language bindings for the Bitcoindevkit☆15Nov 15, 2022Updated 3 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated 3 weeks ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 months ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆12Apr 7, 2021Updated 5 years ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 3 years ago
- Some dockerfiles for deep learning☆19Feb 19, 2018Updated 8 years ago
- Example of using JupyterHub with JupyterLab RTC☆11Dec 17, 2021Updated 4 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.
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆30Oct 18, 2023Updated 2 years ago
- A package for density functional approximation using machine learning.☆28Sep 18, 2020Updated 5 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 6 years ago
- Source code for "Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome inter…☆13Jun 17, 2022Updated 4 years ago
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated 2 years ago
- VMD plugin for manipulating topology information☆42Jun 2, 2025Updated last year
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago