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☆30Jul 28, 2026Updated 3 weeks ago
- 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☆24Aug 31, 2025Updated 11 months 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.
- 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 2 weeks ago
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 1, 2026Updated 5 months ago
- A... M... L...☆55Feb 18, 2022Updated 4 years ago
- ☆58Updated this week
- 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☆317Updated this week
- ☆16Jan 31, 2026Updated 6 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆15Feb 17, 2025Updated last year
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last month
- Training Neural Network potentials through customizable routines in JAX.☆72Jun 30, 2026Updated last month
- 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…☆31Feb 14, 2025Updated last year
- ☆22Nov 29, 2021Updated 4 years ago
- ☆66Jul 25, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- 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
- ☆138May 3, 2026Updated 3 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 5 months 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
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- ☆17May 12, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Updated this week
- 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☆62May 27, 2026Updated 2 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 10 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 last month
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 2 months ago