This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be used with an ASE calculator and ASE optimization tools but user-defined optimization strategies can be employed as well.
☆37Apr 23, 2026Updated 5 months ago
Alternatives and similar repositories for multiple_minimum_monte_carlo
Users that are interested in multiple_minimum_monte_carlo are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 5 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 10 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 5 months ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated 3 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.
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆28Oct 5, 2026Updated last week
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆22Sep 29, 2026Updated last week
- ☆93Oct 5, 2026Updated last week
- ☆81Dec 15, 2025Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- ☆23Aug 18, 2026Updated last month
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆63Sep 21, 2026Updated 3 weeks ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 2 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆27Jul 30, 2025Updated last year
- Torch-native, batchable, atomistic simulations.☆502Updated this week
- A fragment-based molecular assembly toolkit☆53Aug 17, 2026Updated last month
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 10 months ago
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 8 months ago
- ☆63Sep 16, 2026Updated 3 weeks ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- ☆28Sep 29, 2026Updated 2 weeks ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 2 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.
- HIP: Hessians with Interatomic Potentials☆44Sep 8, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆61Oct 5, 2026Updated last week
- molecular point group symmetry lib☆21May 25, 2026Updated 4 months ago
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆92Sep 28, 2026Updated 2 weeks ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 8 months ago
- Create atomistic structures with ASE, rdkit and packmol☆29Oct 2, 2026Updated last week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆51Oct 5, 2026Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆69Jul 29, 2025Updated last year
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆29May 22, 2026Updated 4 months ago
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.☆90Sep 9, 2026Updated last month
- The architector python package - for 3D metal complex design. C22085☆101Feb 14, 2026Updated 7 months ago