Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
☆52Jul 21, 2022Updated 4 years ago
Alternatives and similar repositories for workshop-july-2022
Users that are interested in workshop-july-2022 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Apr 12, 2023Updated 3 years ago
- Repository for 9th I-CoMSE virtual workshop for machine learning for molecules☆15May 3, 2025Updated last year
- ML potentials via transfer learning☆30Updated this week
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆39May 8, 2023Updated 3 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆25Aug 31, 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.
- Fine-tuning and distillation workflow for pretrained atomic potentials☆41Jul 15, 2026Updated last month
- Data efficient active learning for machine learning potentials☆19Jul 31, 2026Updated last month
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 1, 2026Updated 6 months ago
- A... M... L...☆55Feb 18, 2022Updated 4 years ago
- ☆60Aug 18, 2026Updated 3 weeks ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- i-PI: a universal force engine☆319Updated this week
- ☆16Jan 31, 2026Updated 7 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Feb 17, 2025Updated last year
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 months ago
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated 2 years ago
- ☆19Jan 27, 2020Updated 6 years ago
- ☆17Apr 22, 2025Updated last year
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆32Feb 14, 2025Updated last year
- ☆22Nov 29, 2021Updated 4 years ago
- ☆66Jul 25, 2025Updated last year
- 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.
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆168Jun 13, 2025Updated last year
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- ☆140May 3, 2026Updated 4 months ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago
- Tutorials for DeepModeling projects.☆17Mar 11, 2026Updated 6 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 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
- ☆17May 12, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Aug 13, 2026Updated last month
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 3 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 11 months ago
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated 2 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 3 months ago