A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
☆42Sep 14, 2026Updated this week
Alternatives and similar repositories for dpti
Users that are interested in dpti are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Updated this week
- Pymatgen Core☆29Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 4 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 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.
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 9 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- A foundational potential energy dataset for materials☆59Aug 4, 2026Updated last month
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆31Jan 30, 2025Updated last year
- More efficient and faster version of pyscal☆31Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆50Apr 1, 2025Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 5 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.
- ☆14Feb 11, 2025Updated last year
- Tensor Atomic/Edge Cluster Expansion☆67Updated this week
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆19Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆71Nov 6, 2024Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Sep 1, 2026Updated 2 weeks ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated 2 months ago
- DFT dataset and machine learning models for high entropy alloys☆33Apr 19, 2024Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆125Aug 25, 2026Updated 3 weeks ago
- [ICML 2026] Materials Discovery Environment: Benchmarking Agentic systems for Closed-Loop Materials Discovery☆22May 8, 2026Updated 4 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Python library and command line interface for automated free energy calculations☆95Sep 6, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆41Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆190Oct 17, 2025Updated 11 months ago
- 2nd generation of the Deep Potential GENerator☆43Sep 7, 2026Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 4 months ago
- ☆26Dec 11, 2024Updated last year
- Generate symmetrized force constants☆30Updated this week
- 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.
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- ☆49Sep 16, 2025Updated last year
- Framework to evaluate UMLFFs on experimental data☆16Jul 25, 2026Updated last month
- jobflow is a library for writing computational workflows.☆128Sep 7, 2026Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆73Apr 26, 2026Updated 4 months ago
- Tools for preparation and analysis of systems for molecular dynamics.☆32Dec 5, 2025Updated 9 months ago
- A cellular automaton for simulation solid state reactions☆20Updated this week