A molecular simulation package integrating MLFFs in MOFs for DAC
☆47Oct 17, 2025Updated 8 months ago
Alternatives and similar repositories for DAC-SIM
Users that are interested in DAC-SIM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reproduction of CGCNN for predicting material properties☆27Updated this week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆45May 14, 2026Updated last month
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 10 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆39Jun 2, 2026Updated last month
- A text-guided diffusion model for crystal structure generation☆79May 30, 2025Updated last year
- ☆20Nov 19, 2025Updated 7 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆13Jul 8, 2025Updated 11 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- ☆53Jun 16, 2026Updated 2 weeks 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.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jun 22, 2026Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Python interface for the zeo++ package☆18Jun 25, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jun 20, 2026Updated 2 weeks ago
- CoRE-MOF as a Python package☆24Nov 21, 2024Updated last year
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated 2 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Chemical Data Science and Engineering - University of Toronto☆24Nov 21, 2025Updated 7 months ago
- Python library for the construction of porous materials using topology and building blocks.☆90Jun 22, 2026Updated last week
- 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.
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆100Jun 25, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 4 months ago
- Compute neighbor lists for atomistic systems☆82Jun 24, 2026Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Apr 9, 2026Updated 2 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- A workflow to create computation-ready metal-organic framework database.☆40Oct 9, 2025Updated 8 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆269Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆152Jun 19, 2026Updated 2 weeks ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- ☆23Dec 10, 2024Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆43Feb 10, 2026Updated 4 months ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆65Jun 5, 2026Updated 3 weeks ago