AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, VASP, and CP2K, with LLM agents for code selection and ASE-based AMLP-Analysis for molecular simulations and validation.
☆42Mar 9, 2026Updated 5 months ago
Alternatives and similar repositories for AMLP
Users that are interested in AMLP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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 3 weeks ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆17Updated this week
- Framework to evaluate UMLFFs on experimental data☆15Jul 25, 2026Updated last month
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆24Aug 4, 2026Updated 3 weeks ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated last month
- 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.
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆106Updated this week
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆89Sep 23, 2025Updated 11 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 6 months ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆16Aug 3, 2026Updated 3 weeks ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆32Feb 14, 2025Updated last year
- ☆17Jul 2, 2026Updated last month
- Machine-learning-driven VASP interface using MACE potentials☆51Aug 8, 2026Updated 3 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated 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.
- ML potentials via transfer learning☆30Jul 28, 2026Updated last month
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆15Jul 23, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- ☆17Apr 22, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- ☆26Nov 3, 2025Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆34Aug 13, 2026Updated 2 weeks ago
- Tensor Atomic/Edge Cluster Expansion☆63Updated this week
- Diffusion models for disordered materials☆23Nov 18, 2025Updated 9 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 4 months ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆19May 26, 2026Updated 3 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- ☆59Aug 18, 2026Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- A benchmark for Large Atomistic Models☆20Updated this week
- Masgent: Materials Simulation Agent☆26May 7, 2026Updated 3 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆59Jul 29, 2026Updated last month
- 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.
- ☆16Jan 31, 2026Updated 6 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆78Updated this week
- ☆48Sep 16, 2025Updated 11 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 3 weeks ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 3 months ago
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 11 months ago
- Code for automated fitting of machine learned interatomic potentials.☆158Updated this week