2nd generation of the Deep Potential GENerator
☆40Apr 13, 2026Updated 2 weeks ago
Alternatives and similar repositories for dpgen2
Users that are interested in dpgen2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Apr 20, 2026Updated last week
- DeePMD-kit plugin for various graph neural network models☆54Updated this week
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Apr 16, 2026Updated 2 weeks ago
- Reinforced dynamics☆52Mar 31, 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.
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated last year
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆386Apr 15, 2026Updated 2 weeks ago
- A Python package for manipulating atomistic data of software in computational science☆246Apr 20, 2026Updated last week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆69Apr 21, 2026Updated last week
- Tutorials for DeepModeling projects.☆16Mar 11, 2026Updated last month
- MCP tools to connect LLMs and ABACUS jobs☆23Apr 7, 2026Updated 3 weeks ago
- DeepModeling community content☆93Dec 25, 2025Updated 4 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆260Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- AI-enhanced computational chemistry☆141Mar 9, 2026Updated last month
- an automatic reaction network generator for reactive molecular dynamics simulation☆98Apr 20, 2026Updated last week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆153Jun 27, 2024Updated last year
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆92Updated this week
- ☆120Jun 9, 2025Updated 10 months ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,916Apr 23, 2026Updated last week
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- APEX: Alloy Properties EXplorer using simulations☆45Mar 30, 2026Updated last month
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆36Apr 20, 2026Updated last week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated 3 weeks ago
- Deep Potential Evolution Accelerator☆27Apr 7, 2026Updated 3 weeks ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆35Feb 11, 2026Updated 2 months ago
- ☆45Apr 13, 2026Updated 2 weeks ago
- Pretrained model for molecular wavefunctions☆58Apr 21, 2026Updated last week
- Ab initio tight binding simuation package☆39Dec 3, 2025Updated 4 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.
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Apr 20, 2026Updated last week
- ☆11Aug 30, 2023Updated 2 years ago
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated 3 weeks ago