A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
☆37Jun 22, 2026Updated last 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:
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Jun 22, 2026Updated last week
- 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☆31May 1, 2026Updated 2 months ago
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated last year
- Tools for preparation and analysis of systems for molecular dynamics.☆32Dec 5, 2025Updated 6 months ago
- 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.
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated last month
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆50Apr 1, 2025Updated last year
- Richard Skelton's code for dislocations☆12Jan 23, 2019Updated 7 years ago
- DeepModeling community content☆95Dec 25, 2025Updated 6 months ago
- ☆14Apr 26, 2018Updated 8 years ago
- ☆23Jun 2, 2024Updated 2 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆40Jun 30, 2020Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 3 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆186Oct 17, 2025Updated 8 months ago
- Generate symmetrized force constants☆29Jun 22, 2026Updated last week
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- 2nd generation of the Deep Potential GENerator☆41Jun 23, 2026Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- ☆11Oct 18, 2019Updated 6 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆15Aug 16, 2019Updated 6 years ago
- ☆11Sep 16, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An example showing how to use jax to train resnet50 on multi-node multi-GPU☆20Jul 4, 2022Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- 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
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 5 months ago
- A fully automated approach to determine the melting temperature of crystalline materials☆22Jul 23, 2024Updated last year
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆11Sep 18, 2021Updated 4 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Updated this week
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- Implementation of various equivariant models in JAX☆19Apr 12, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆37Jun 14, 2026Updated 2 weeks ago
- ☆17Jan 2, 2021Updated 5 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 6 months ago
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago