NIST Interatomic Potential Repository property calculation tools
☆13Aug 6, 2026Updated this week
Alternatives and similar repositories for iprPy
Users that are interested in iprPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- NIST Interatomic Potential Repository property calculation tools☆23Updated this week
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Jul 2, 2026Updated last month
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 3 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- 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.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 3 weeks ago
- Kokkos implementation of the MTP in LAMMPS for GPU acceleration☆17Nov 21, 2025Updated 8 months ago
- Moment Invariants Local Atomic Descriptor☆35Aug 20, 2024Updated last year
- ☆16Oct 1, 2023Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- Scripts to calculate elastic properties from a set of strained structures☆21Jul 3, 2024Updated 2 years ago
- Atomistic Manipulation Toolkit☆35Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 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.
- A library to read, write and manipulate spreadsheets☆18Feb 5, 2018Updated 8 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Jul 31, 2026Updated last week
- PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamics workflows.☆22Nov 21, 2024Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆76Updated this week
- Tools for machine learnt interatomic potentials☆50Updated this week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆22Aug 20, 2025Updated 11 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆24Apr 15, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years 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.
- Quick Uncertainty and Entropy via STructural Similarity☆65Apr 1, 2026Updated 4 months ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated 2 years ago
- A Python package to perform a chemical motif characterization of short-range order.☆30Jul 19, 2025Updated last year
- Calculation of the electronic band structure and density of states of twisted trilayer graphene with two independent twist angles using a…☆14May 5, 2023Updated 3 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- ☆17Apr 22, 2025Updated last year
- An hierarchical adaptive sparse-grid implementation in the julia language☆23Feb 3, 2025Updated last year
- ☆17Jul 23, 2026Updated 2 weeks ago
- ☆17May 12, 2025Updated 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.
- Generate symmetrized force constants☆29Updated this week
- dataset augmentation for atomistic machine learning☆26Nov 21, 2025Updated 8 months ago
- API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed pro…☆14Updated this week
- ☆44Dec 29, 2023Updated 2 years ago
- A foundational potential energy dataset for materials☆58Updated this week
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 7 months ago
- Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.☆33Feb 3, 2025Updated last year